N-[4-[(5E)-5-(cyanomethylidene)-3,4-dihydro-2H-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide

C27H23N3O2 — CID 11796452

IUPACN-[4-[(5E)-5-(cyanomethylidene)-3,4-dihydro-2H-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)Nc1ccc(C(=O)N2CCC/C(=C\C#N)c3ccccc32)cc1
InChIInChI=1S/C27H23N3O2/c1-19-7-2-3-9-23(19)26(31)29-22-14-12-21(13-15-22)27(32)30-18-6-8-20(16-17-28)24-10-4-5-11-25(24)30/h2-5,7,9-16H,6,8,18H2,1H3,(H,29,31)/b20-16+
InChIKeyDSPDHPQRFGCCMB-CAPFRKAQSA-N
MW421.50 g/mol
LogP5.59
Rot. Bonds3

About N-[4-[(5E)-5-(cyanomethylidene)-3,4-dihydro-2H-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide

N-[4-[(5E)-5-(cyanomethylidene)-3,4-dihydro-2H-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide (PubChem CID 11796452) has the molecular formula C27H23N3O2 and a molecular weight of 421.50 g/mol. Its IUPAC name is N-[4-[(5E)-5-(cyanomethylidene)-3,4-dihydro-2H-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[4-[(5E)-5-(cyanomethylidene)-3,4-dihydro-2H-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide
PubChem CID11796452
Molecular FormulaC27H23N3O2
Molecular Weight421.50 g/mol
Exact Mass421.18
IUPAC NameN-[4-[(5E)-5-(cyanomethylidene)-3,4-dihydro-2H-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)Nc1ccc(C(=O)N2CCC/C(=C\C#N)c3ccccc32)cc1
InChIInChI=1S/C27H23N3O2/c1-19-7-2-3-9-23(19)26(31)29-22-14-12-21(13-15-22)27(32)30-18-6-8-20(16-17-28)24-10-4-5-11-25(24)30/h2-5,7,9-16H,6,8,18H2,1H3,(H,29,31)/b20-16+
InChIKeyDSPDHPQRFGCCMB-CAPFRKAQSA-N
XLogP5.59
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.50
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

N-[4-(3,4-dihydro-2H-1,5-benzoxazepine-5-carbonyl)phenyl]-2-methylbenzamide
CID 10620180
2-[4,4-difluoro-1-[4-[(2-methylbenzoyl)amino]benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]acetic acid
CID 67659491
N-[4-(5,5-dimethyl-3,4-dihydro-2H-1-benzazepine-1-carbonyl)phenyl]-2-methylbenzamide
CID 70067704
N-[4-[5-(aminomethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide
CID 19607940
N-[3-chloro-4-(5-oxo-3,4-dihydro-2H-1-benzazepine-1-carbonyl)phenyl]-2-methylbenzamide
CID 19608146
2-[2-[[4-(3,4-dihydro-2H-quinoline-1-carbonyl)phenyl]carbamoyl]phenyl]benzoic acid
CID 22405102
2-methyl-N-[4-(piperidine-1-carbonyl)phenyl]benzamide
CID 17123959
N-[4-[(5R)-5-(dimethylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide
CID 51397025
2-methyl-N-[4-[(5R)-5-[methyl-(2,2,2-trifluoroacetyl)amino]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]benzamide
CID 139633784
4-[(2-methylbenzoyl)amino]benzoic acid
CID 11615814
N-[4-(5-benzamido-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]-2-methylbenzamide
CID 70062128
N-[3-chloro-4-(5-methylidene-3,4-dihydro-2H-1-benzazepine-1-carbonyl)phenyl]-2-methylbenzamide
CID 19607836

Frequently Asked Questions

What is the IUPAC name of N-[4-[(5E)-5-(cyanomethylidene)-3,4-dihydro-2H-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide?
The IUPAC name of N-[4-[(5E)-5-(cyanomethylidene)-3,4-dihydro-2H-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide (CID 11796452) is N-[4-[(5E)-5-(cyanomethylidene)-3,4-dihydro-2H-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide.
What is the SMILES notation for N-[4-[(5E)-5-(cyanomethylidene)-3,4-dihydro-2H-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide?
The canonical SMILES for N-[4-[(5E)-5-(cyanomethylidene)-3,4-dihydro-2H-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide is Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCC/C(=C\C#N)c3ccccc32)cc1.
What is the InChIKey of N-[4-[(5E)-5-(cyanomethylidene)-3,4-dihydro-2H-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide?
The InChIKey is DSPDHPQRFGCCMB-CAPFRKAQSA-N. The full InChI is InChI=1S/C27H23N3O2/c1-19-7-2-3-9-23(19)26(31)29-22-14-12-21(13-15-22)27(32)30-18-6-8-20(16-17-28)24-10-4-5-11-25(24)30/h2-5,7,9-16H,6,8,18H2,1H3,(H,29,31)/b20-16+.
What are the key properties of N-[4-[(5E)-5-(cyanomethylidene)-3,4-dihydro-2H-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide?
N-[4-[(5E)-5-(cyanomethylidene)-3,4-dihydro-2H-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide has a molecular weight of 421.50 g/mol, XLogP of 5.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(5E)-5-(cyanomethylidene)-3,4-dihydro-2H-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide is sourced from PubChem (CID 11796452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).