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Valsynthese, part of the SSE Group, is a CDMO focused on highly energetic and highly hazardous chemistry.

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CHEMISTRY
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ACTIVE PHARMA INGREDIENTS

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1 API Suppliers
1 USDMF

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Chemistry

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Also known as: Agb, 1ejn, Schembl4328331, Wx293t, Schembl14524522, Bdbm16176

Molecular Formula

C₁₉H₂₇N₅O

Molecular Weight

341.5 g/mol

InChI Key

YQPLKJCBEOVDBS-UHFFFAOYSA-N

1 2D Structure

n-(1-Adamantyl)-n

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-(1-adamantyl)-3-[[4-(diaminomethylideneamino)phenyl]methyl]urea

2.1.2 InChI

InChI=1S/C19H27N5O/c20-17(21)23-16-3-1-12(2-4-16)11-22-18(25)24-19-8-13-5-14(9-19)7-15(6-13)10-19/h1-4,13-15H,5-11H2,(H4,20,21,23)(H2,22,24,25)

2.1.3 InChI Key

YQPLKJCBEOVDBS-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1C2CC3CC1CC(C2)(C3)NC(=O)NCC4=CC=C(C=C4)N=C(N)N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Agb

2. 1ejn

3. Schembl4328331

4. Wx293t

5. Schembl14524522

6. Bdbm16176

7. Wx-293t

8. Db03782

9. Q27094675

10. 3-(1-adamantyl)-1-[(4-carbamimidamidophenyl)methyl]urea

11. 3-adamantan-1-yl-1-[(4-carbamimidamidophenyl)methyl]urea

12. 1-(4-carbamimidamidobenzyl)-3-[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]dec-1-yl]urea

13. 282718-42-7

2.3 Create Date

2005-03-25

3 Chemical and Physical Properties

Molecular Formula	C₁₉H₂₇N₅O
Molecular Weight	341.5 g/mol
XLogP3	2
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	4
Exact Mass	341.22156050 g/mol
Monoisotopic Mass	341.22156050 g/mol
Topological Polar Surface Area	106 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	493
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