4-(2-methoxy-5-methylbenzoyl)-N-phenyl-1,4-diazepane-1-carboxamide

C21H25N3O3 — CID 110813373

IUPAC4-(2-methoxy-5-methylbenzoyl)-N-phenyl-1,4-diazepane-1-carboxamide
SMILESCOc1ccc(C)cc1C(=O)N1CCCN(C(=O)Nc2ccccc2)CC1
InChIInChI=1S/C21H25N3O3/c1-16-9-10-19(27-2)18(15-16)20(25)23-11-6-12-24(14-13-23)21(26)22-17-7-4-3-5-8-17/h3-5,7-10,15H,6,11-14H2,1-2H3,(H,22,26)
InChIKeyKWSCNBRUEVNTDL-UHFFFAOYSA-N
MW367.45 g/mol
LogP3.38
Rot. Bonds3

About 4-(2-methoxy-5-methylbenzoyl)-N-phenyl-1,4-diazepane-1-carboxamide

4-(2-methoxy-5-methylbenzoyl)-N-phenyl-1,4-diazepane-1-carboxamide (PubChem CID 110813373) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is 4-(2-methoxy-5-methylbenzoyl)-N-phenyl-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-(2-methoxy-5-methylbenzoyl)-N-phenyl-1,4-diazepane-1-carboxamide
PubChem CID110813373
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Name4-(2-methoxy-5-methylbenzoyl)-N-phenyl-1,4-diazepane-1-carboxamide
SMILESCOc1ccc(C)cc1C(=O)N1CCCN(C(=O)Nc2ccccc2)CC1
InChIInChI=1S/C21H25N3O3/c1-16-9-10-19(27-2)18(15-16)20(25)23-11-6-12-24(14-13-23)21(26)22-17-7-4-3-5-8-17/h3-5,7-10,15H,6,11-14H2,1-2H3,(H,22,26)
InChIKeyKWSCNBRUEVNTDL-UHFFFAOYSA-N
XLogP3.38
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-(2-methoxy-5-methylbenzoyl)-N-phenyl-1,4-diazepane-1-carboxamide 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-tert-butyl-4-(2-methoxy-5-methylbenzoyl)-1,4-diazepane-1-carboxamide
CID 110813376
[4-(2-methoxy-5-methylbenzoyl)piperazin-1-yl]-phenylmethanone
CID 31363177
[4-(2-methoxy-5-methylbenzoyl)piperazin-1-yl]-(2-methoxyphenyl)methanone
CID 110814937
4-[2-(2-methoxy-5-methylphenyl)acetyl]-N-phenylpiperazine-1-carboxamide
CID 110812902
methyl 4-(2-methoxy-5-methylbenzoyl)piperazine-1-carboxylate
CID 110803244
3-[4-(2-methoxybenzoyl)-1,4-diazepane-1-carbonyl]-N-phenylpiperidine-1-carboxamide
CID 47071368
(2-fluorophenyl)-[4-(2-methoxy-5-methylbenzoyl)piperazin-1-yl]methanone
CID 33466313
4-(2-chlorobenzoyl)-N-phenyl-1,4-diazepane-1-carboxamide
CID 110811610
cyclohexyl-[4-(2-methoxy-5-methylbenzoyl)piperazin-1-yl]methanone
CID 110801029
4-(2-methoxy-5-methylphenyl)-N-(4-methylphenyl)piperazine-1-carboxamide
CID 113111363
4-N-[4,5-dimethoxy-2-(piperidine-1-carbonyl)phenyl]-1-N-phenylpiperidine-1,4-dicarboxamide
CID 55638882
1,4-diazepan-1-yl-(2-methoxy-5-methylphenyl)methanone
CID 62504199

Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxy-5-methylbenzoyl)-N-phenyl-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-(2-methoxy-5-methylbenzoyl)-N-phenyl-1,4-diazepane-1-carboxamide (CID 110813373) is 4-(2-methoxy-5-methylbenzoyl)-N-phenyl-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-(2-methoxy-5-methylbenzoyl)-N-phenyl-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-(2-methoxy-5-methylbenzoyl)-N-phenyl-1,4-diazepane-1-carboxamide is COc1ccc(C)cc1C(=O)N1CCCN(C(=O)Nc2ccccc2)CC1.
What is the InChIKey of 4-(2-methoxy-5-methylbenzoyl)-N-phenyl-1,4-diazepane-1-carboxamide?
The InChIKey is KWSCNBRUEVNTDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3/c1-16-9-10-19(27-2)18(15-16)20(25)23-11-6-12-24(14-13-23)21(26)22-17-7-4-3-5-8-17/h3-5,7-10,15H,6,11-14H2,1-2H3,(H,22,26).
What are the key properties of 4-(2-methoxy-5-methylbenzoyl)-N-phenyl-1,4-diazepane-1-carboxamide?
4-(2-methoxy-5-methylbenzoyl)-N-phenyl-1,4-diazepane-1-carboxamide has a molecular weight of 367.45 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxy-5-methylbenzoyl)-N-phenyl-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 110813373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).