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

C31H28N2O2 — CID 10742640

IUPAC2-(3-methylphenyl)-N-[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]benzamide
SMILESCc1cccc(-c2ccccc2C(=O)Nc2ccc(C(=O)N3CCCCc4ccccc43)cc2)c1
InChIInChI=1S/C31H28N2O2/c1-22-9-8-12-25(21-22)27-13-3-4-14-28(27)30(34)32-26-18-16-24(17-19-26)31(35)33-20-7-6-11-23-10-2-5-15-29(23)33/h2-5,8-10,12-19,21H,6-7,11,20H2,1H3,(H,32,34)
InChIKeyIZSJEMHDYFBEJZ-UHFFFAOYSA-N
MW460.58 g/mol
LogP6.90
Rot. Bonds4

About 2-(3-methylphenyl)-N-[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]benzamide

2-(3-methylphenyl)-N-[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]benzamide (PubChem CID 10742640) has the molecular formula C31H28N2O2 and a molecular weight of 460.58 g/mol. Its IUPAC name is 2-(3-methylphenyl)-N-[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]benzamide.

Molecular Properties

Compound Name2-(3-methylphenyl)-N-[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]benzamide
PubChem CID10742640
Molecular FormulaC31H28N2O2
Molecular Weight460.58 g/mol
Exact Mass460.22
IUPAC Name2-(3-methylphenyl)-N-[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]benzamide
SMILESCc1cccc(-c2ccccc2C(=O)Nc2ccc(C(=O)N3CCCCc4ccccc43)cc2)c1
InChIInChI=1S/C31H28N2O2/c1-22-9-8-12-25(21-22)27-13-3-4-14-28(27)30(34)32-26-18-16-24(17-19-26)31(35)33-20-7-6-11-23-10-2-5-15-29(23)33/h2-5,8-10,12-19,21H,6-7,11,20H2,1H3,(H,32,34)
InChIKeyIZSJEMHDYFBEJZ-UHFFFAOYSA-N
XLogP6.90
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.58
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[2-[[4-(3,4-dihydro-2H-quinoline-1-carbonyl)phenyl]carbamoyl]phenyl]benzoic acid
CID 22405102
3-hydroxy-N-[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]benzamide
CID 19607809
N-[4-[(5Z)-4,4-difluoro-5-[2-(4-methylpiperazin-1-yl)-2-oxoethylidene]-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-(3-methylphenyl)benzamide
CID 67753172
2-[4,4-difluoro-1-[4-[[2-[2-(3-methylphenyl)phenyl]benzoyl]amino]benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]acetic acid
CID 67752934
2-methyl-N-[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]benzamide
CID 18919724
3,4-dihydro-2H-quinolin-1-yl-(3-methylphenyl)methanone
CID 669077
(4-phenylphenyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone
CID 67839485
2-(4-methylanilino)-N-[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]acetamide
CID 19608007
2-[2-(diethylamino)-2-oxoethoxy]-N-[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]benzamide
CID 19607789
N-[4-(2,3-dimethyl-4,5-dihydroimidazo[4,5-d][1]benzazepine-6-carbonyl)phenyl]-2-phenylbenzamide
CID 15838539
3-amino-N-[4-(3,4-dihydro-2H-quinoline-1-carbonyl)phenyl]benzamide
CID 19607806
4-(3,4-dihydro-2H-quinoline-1-carbonyl)-N-[(3-methylphenyl)methyl]benzamide
CID 109046889

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenyl)-N-[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]benzamide?
The IUPAC name of 2-(3-methylphenyl)-N-[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]benzamide (CID 10742640) is 2-(3-methylphenyl)-N-[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]benzamide.
What is the SMILES notation for 2-(3-methylphenyl)-N-[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]benzamide?
The canonical SMILES for 2-(3-methylphenyl)-N-[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]benzamide is Cc1cccc(-c2ccccc2C(=O)Nc2ccc(C(=O)N3CCCCc4ccccc43)cc2)c1.
What is the InChIKey of 2-(3-methylphenyl)-N-[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]benzamide?
The InChIKey is IZSJEMHDYFBEJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N2O2/c1-22-9-8-12-25(21-22)27-13-3-4-14-28(27)30(34)32-26-18-16-24(17-19-26)31(35)33-20-7-6-11-23-10-2-5-15-29(23)33/h2-5,8-10,12-19,21H,6-7,11,20H2,1H3,(H,32,34).
What are the key properties of 2-(3-methylphenyl)-N-[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]benzamide?
2-(3-methylphenyl)-N-[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]benzamide has a molecular weight of 460.58 g/mol, XLogP of 6.90, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenyl)-N-[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]benzamide is sourced from PubChem (CID 10742640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).