1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[4-(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)-3-methylphenyl]-2-methylbenzamide

2.1.2 InChI

InChI=1S/C26H26N2O3/c1-17-8-3-4-9-20(17)25(30)27-19-13-14-21(18(2)16-19)26(31)28-15-7-12-24(29)22-10-5-6-11-23(22)28/h3-6,8-11,13-14,16,24,29H,7,12,15H2,1-2H3,(H,27,30)

2.1.3 InChI Key

TWKDOSHOLYKYDR-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=CC=CC=C1C(=O)NC2=CC(=C(C=C2)C(=O)N3CCCC(C4=CC=CC=C43)O)C

2.2 Other Identifiers

2.2.1 UNII

RN3YQF3BXV

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Unii-rn3yqf3bxv

2. 1432725-23-9

3. 2-methyl-n-(3-methyl-4-((2,3,4,5-tetrahydro-5-hydroxy-1h-1-benzazepin-1-yl)carbonyl)phenyl)benzamide

4. Benzamide, 2-methyl-n-(3-methyl-4-((2,3,4,5-tetrahydro-5-hydroxy-1h-1-benzazepin-1-yl)carbonyl)phenyl)-

5. Schembl16649981

6. Amy39101

7. N-(4-(5-hydroxy-2,3,4,5-tetrahydro -1h-benzo[b]azepine-1-carbonyl)-3-methylphenyl)-2-methylbenzamide

2.4 Create Date

2013-11-04

3 Chemical and Physical Properties

Molecular Formula	C₂₆H₂₆N₂O₃
Molecular Weight	414.5 g/mol
XLogP3	4.1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	69.6
Heavy Atom Count	31
Formal Charge	0
Complexity	638
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

1432725-23-9

1432725-23-9

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