N-[4-[7-chloro-5-(5-phenoxypentylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methylphenyl]-2-methylbenzamide

C37H40ClN3O3 — CID 170942369

IUPACN-[4-[7-chloro-5-(5-phenoxypentylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methylphenyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(NCCCCCOc3ccccc3)c3cc(Cl)ccc32)c(C)c1
InChIInChI=1S/C37H40ClN3O3/c1-26-12-7-8-15-31(26)36(42)40-29-18-19-32(27(2)24-29)37(43)41-22-11-16-34(33-25-28(38)17-20-35(33)41)39-21-9-4-10-23-44-30-13-5-3-6-14-30/h3,5-8,12-15,17-20,24-25,34,39H,4,9-11,16,21-23H2,1-2H3,(H,40,42)
InChIKeyWZBAKFYNWLTWEI-UHFFFAOYSA-N
MW610.20 g/mol
LogP8.53
Rot. Bonds11

About N-[4-[7-chloro-5-(5-phenoxypentylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methylphenyl]-2-methylbenzamide

N-[4-[7-chloro-5-(5-phenoxypentylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methylphenyl]-2-methylbenzamide (PubChem CID 170942369) has the molecular formula C37H40ClN3O3 and a molecular weight of 610.20 g/mol. Its IUPAC name is N-[4-[7-chloro-5-(5-phenoxypentylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methylphenyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[4-[7-chloro-5-(5-phenoxypentylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methylphenyl]-2-methylbenzamide
PubChem CID170942369
Molecular FormulaC37H40ClN3O3
Molecular Weight610.20 g/mol
Exact Mass609.28
IUPAC NameN-[4-[7-chloro-5-(5-phenoxypentylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methylphenyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(NCCCCCOc3ccccc3)c3cc(Cl)ccc32)c(C)c1
InChIInChI=1S/C37H40ClN3O3/c1-26-12-7-8-15-31(26)36(42)40-29-18-19-32(27(2)24-29)37(43)41-22-11-16-34(33-25-28(38)17-20-35(33)41)39-21-9-4-10-23-44-30-13-5-3-6-14-30/h3,5-8,12-15,17-20,24-25,34,39H,4,9-11,16,21-23H2,1-2H3,(H,40,42)
InChIKeyWZBAKFYNWLTWEI-UHFFFAOYSA-N
XLogP8.53
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.20
LogP ≤ 58.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[4-[7-chloro-5-(5-phenoxypentylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methylphenyl]-2-methylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-[7-chloro-5-[2-(propan-2-ylamino)ethoxy]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methylphenyl]-2-methylbenzamide
CID 70064162
N-[4-[7-chloro-5-(dimethylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methylphenyl]-2-methylbenzamide
CID 70065419
[7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl] methyl hydrogen phosphate
CID 59138469
2-[2-[[7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]oxy]-2-oxoethyl]sulfanylpropanoic acid
CID 66732947
2-chloroethyl-[7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]carbamic acid
CID 67043076
methyl 2-[[7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]oxycarbonyloxy]acetate
CID 58214882
N-[4-(7-chloro-4,5-dihydroxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)-3-methylphenyl]-2-methylbenzamide
CID 131667982
bis(2-aminoethanol);[7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl] dihydrogen phosphate
CID 158529673
disodium;2-[7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]butanedioate
CID 67043177
N-[4-[7-methoxy-5-(methylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methylphenyl]-2-methylbenzamide
CID 70064604
2-(7-chloro-5-hydroxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)-5-[(2-methylbenzoyl)amino]benzoic acid
CID 142567447
N-[4-[7-chloro-5-[hydroxy(methoxy)phosphinothioyl]oxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methylphenyl]-2-methylbenzamide
CID 16755333

Frequently Asked Questions

What is the IUPAC name of N-[4-[7-chloro-5-(5-phenoxypentylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methylphenyl]-2-methylbenzamide?
The IUPAC name of N-[4-[7-chloro-5-(5-phenoxypentylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methylphenyl]-2-methylbenzamide (CID 170942369) is N-[4-[7-chloro-5-(5-phenoxypentylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methylphenyl]-2-methylbenzamide.
What is the SMILES notation for N-[4-[7-chloro-5-(5-phenoxypentylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methylphenyl]-2-methylbenzamide?
The canonical SMILES for N-[4-[7-chloro-5-(5-phenoxypentylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methylphenyl]-2-methylbenzamide is Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(NCCCCCOc3ccccc3)c3cc(Cl)ccc32)c(C)c1.
What is the InChIKey of N-[4-[7-chloro-5-(5-phenoxypentylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methylphenyl]-2-methylbenzamide?
The InChIKey is WZBAKFYNWLTWEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40ClN3O3/c1-26-12-7-8-15-31(26)36(42)40-29-18-19-32(27(2)24-29)37(43)41-22-11-16-34(33-25-28(38)17-20-35(33)41)39-21-9-4-10-23-44-30-13-5-3-6-14-30/h3,5-8,12-15,17-20,24-25,34,39H,4,9-11,16,21-23H2,1-2H3,(H,40,42).
What are the key properties of N-[4-[7-chloro-5-(5-phenoxypentylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methylphenyl]-2-methylbenzamide?
N-[4-[7-chloro-5-(5-phenoxypentylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methylphenyl]-2-methylbenzamide has a molecular weight of 610.20 g/mol, XLogP of 8.53, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[7-chloro-5-(5-phenoxypentylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methylphenyl]-2-methylbenzamide is sourced from PubChem (CID 170942369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).