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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: Pet, Chembl1088659, Schembl12348113, 4-[2-[2-(4-carbamimidoylphenoxy)ethoxy]ethoxy]benzenecarboximidamide, 1,5-bis(4-amidinophenoxy)-3-oxapentane, 4,4'-oxybis[ethylene(oxy)]bis(benzamidine)

Molecular Formula

C₁₈H₂₂N₄O₃

Molecular Weight

342.4 g/mol

InChI Key

RUGJWTYDBUIXNX-UHFFFAOYSA-N

1 2D Structure

PET

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-[2-[2-(4-carbamimidoylphenoxy)ethoxy]ethoxy]benzenecarboximidamide

2.1.2 InChI

InChI=1S/C18H22N4O3/c19-17(20)13-1-5-15(6-2-13)24-11-9-23-10-12-25-16-7-3-14(4-8-16)18(21)22/h1-8H,9-12H2,(H3,19,20)(H3,21,22)

2.1.3 InChI Key

RUGJWTYDBUIXNX-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC(=CC=C1C(=N)N)OCCOCCOC2=CC=C(C=C2)C(=N)N

2.2 Synonyms

2.2.1 MeSH Synonyms

1. 1,5-bis(4-amidinophenoxy)-3-oxapentane

2. Gamma-oxapentamidine

2.2.2 Depositor-Supplied Synonyms

1. Pet

2. Chembl1088659

3. Schembl12348113

4. 4-[2-[2-(4-carbamimidoylphenoxy)ethoxy]ethoxy]benzenecarboximidamide

5. 1,5-bis(4-amidinophenoxy)-3-oxapentane

6. 4,4'-oxybis[ethylene(oxy)]bis(benzamidine)

7. Q27464387

8. 4,4'-[oxybis(ethane-2,1-diyloxy)]dibenzenecarboximidamide

2.3 Create Date

2005-06-24

3 Chemical and Physical Properties

Molecular Formula	C₁₈H₂₂N₄O₃
Molecular Weight	342.4 g/mol
XLogP3	1.3
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	10
Exact Mass	342.16919058 g/mol
Monoisotopic Mass	342.16919058 g/mol
Topological Polar Surface Area	127 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	379
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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PET

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ACTIVE PHARMA INGREDIENTS

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ACTIVE PHARMA INGREDIENTS

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