N-[4-(3-methyl-4-oxo-2,5-dihydro-1,3-benzodiazepine-1-carbonyl)phenyl]-2-(2-methylphenyl)benzamide

C31H27N3O3 — CID 22405210

IUPACN-[4-(3-methyl-4-oxo-2,5-dihydro-1,3-benzodiazepine-1-carbonyl)phenyl]-2-(2-methylphenyl)benzamide
SMILESCc1ccccc1-c1ccccc1C(=O)Nc1ccc(C(=O)N2CN(C)C(=O)Cc3ccccc32)cc1
InChIInChI=1S/C31H27N3O3/c1-21-9-3-5-11-25(21)26-12-6-7-13-27(26)30(36)32-24-17-15-22(16-18-24)31(37)34-20-33(2)29(35)19-23-10-4-8-14-28(23)34/h3-18H,19-20H2,1-2H3,(H,32,36)
InChIKeyXNXSSSOOOWPJKI-UHFFFAOYSA-N
MW489.58 g/mol
LogP5.53
Rot. Bonds4

About N-[4-(3-methyl-4-oxo-2,5-dihydro-1,3-benzodiazepine-1-carbonyl)phenyl]-2-(2-methylphenyl)benzamide

N-[4-(3-methyl-4-oxo-2,5-dihydro-1,3-benzodiazepine-1-carbonyl)phenyl]-2-(2-methylphenyl)benzamide (PubChem CID 22405210) has the molecular formula C31H27N3O3 and a molecular weight of 489.58 g/mol. Its IUPAC name is N-[4-(3-methyl-4-oxo-2,5-dihydro-1,3-benzodiazepine-1-carbonyl)phenyl]-2-(2-methylphenyl)benzamide.

Molecular Properties

Compound NameN-[4-(3-methyl-4-oxo-2,5-dihydro-1,3-benzodiazepine-1-carbonyl)phenyl]-2-(2-methylphenyl)benzamide
PubChem CID22405210
Molecular FormulaC31H27N3O3
Molecular Weight489.58 g/mol
Exact Mass489.21
IUPAC NameN-[4-(3-methyl-4-oxo-2,5-dihydro-1,3-benzodiazepine-1-carbonyl)phenyl]-2-(2-methylphenyl)benzamide
SMILESCc1ccccc1-c1ccccc1C(=O)Nc1ccc(C(=O)N2CN(C)C(=O)Cc3ccccc32)cc1
InChIInChI=1S/C31H27N3O3/c1-21-9-3-5-11-25(21)26-12-6-7-13-27(26)30(36)32-24-17-15-22(16-18-24)31(37)34-20-33(2)29(35)19-23-10-4-8-14-28(23)34/h3-18H,19-20H2,1-2H3,(H,32,36)
InChIKeyXNXSSSOOOWPJKI-UHFFFAOYSA-N
XLogP5.53
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.58
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 15308000
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2-methyl-N-[4-(3-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]benzamide
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2-[1-[4-[[2-(2,4-dimethylphenyl)benzoyl]amino]benzoyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetic acid
CID 10745188
2-(3-methylphenyl)-N-[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]benzamide
CID 10742640
N-[4-(3,4-dihydro-2H-1,5-benzoxazepine-5-carbonyl)phenyl]-2-methylbenzamide
CID 10620180
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CID 67625330
N-[4-(5,5-dimethyl-3,4-dihydro-2H-1-benzazepine-1-carbonyl)phenyl]-2-methylbenzamide
CID 70067704
2-(4-methylphenyl)-N-[4-[5-[2-(4-methylpiperazin-1-yl)ethyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbonyl]phenyl]benzamide
CID 22405091
2-methyl-N-[4-(6H-pyrido[2,3-b][1,4]benzothiazepine-5-carbonyl)phenyl]benzamide
CID 86751686
N-[4-[(3aS)-2-oxo-1,3,3a,4-tetrahydropyrrolo[1,2-a]quinoxaline-5-carbonyl]phenyl]-2-(4-methylphenyl)benzamide
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2-[4,4-difluoro-1-[4-[(2-methylbenzoyl)amino]benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]acetic acid
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Frequently Asked Questions

What is the IUPAC name of N-[4-(3-methyl-4-oxo-2,5-dihydro-1,3-benzodiazepine-1-carbonyl)phenyl]-2-(2-methylphenyl)benzamide?
The IUPAC name of N-[4-(3-methyl-4-oxo-2,5-dihydro-1,3-benzodiazepine-1-carbonyl)phenyl]-2-(2-methylphenyl)benzamide (CID 22405210) is N-[4-(3-methyl-4-oxo-2,5-dihydro-1,3-benzodiazepine-1-carbonyl)phenyl]-2-(2-methylphenyl)benzamide.
What is the SMILES notation for N-[4-(3-methyl-4-oxo-2,5-dihydro-1,3-benzodiazepine-1-carbonyl)phenyl]-2-(2-methylphenyl)benzamide?
The canonical SMILES for N-[4-(3-methyl-4-oxo-2,5-dihydro-1,3-benzodiazepine-1-carbonyl)phenyl]-2-(2-methylphenyl)benzamide is Cc1ccccc1-c1ccccc1C(=O)Nc1ccc(C(=O)N2CN(C)C(=O)Cc3ccccc32)cc1.
What is the InChIKey of N-[4-(3-methyl-4-oxo-2,5-dihydro-1,3-benzodiazepine-1-carbonyl)phenyl]-2-(2-methylphenyl)benzamide?
The InChIKey is XNXSSSOOOWPJKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N3O3/c1-21-9-3-5-11-25(21)26-12-6-7-13-27(26)30(36)32-24-17-15-22(16-18-24)31(37)34-20-33(2)29(35)19-23-10-4-8-14-28(23)34/h3-18H,19-20H2,1-2H3,(H,32,36).
What are the key properties of N-[4-(3-methyl-4-oxo-2,5-dihydro-1,3-benzodiazepine-1-carbonyl)phenyl]-2-(2-methylphenyl)benzamide?
N-[4-(3-methyl-4-oxo-2,5-dihydro-1,3-benzodiazepine-1-carbonyl)phenyl]-2-(2-methylphenyl)benzamide has a molecular weight of 489.58 g/mol, XLogP of 5.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-methyl-4-oxo-2,5-dihydro-1,3-benzodiazepine-1-carbonyl)phenyl]-2-(2-methylphenyl)benzamide is sourced from PubChem (CID 22405210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).