N-benzyl-4-(4-methoxybenzoyl)-1,4-diazepane-1-carboxamide

C21H25N3O3 — CID 23935697

IUPACN-benzyl-4-(4-methoxybenzoyl)-1,4-diazepane-1-carboxamide
SMILESCOc1ccc(C(=O)N2CCCN(C(=O)NCc3ccccc3)CC2)cc1
InChIInChI=1S/C21H25N3O3/c1-27-19-10-8-18(9-11-19)20(25)23-12-5-13-24(15-14-23)21(26)22-16-17-6-3-2-4-7-17/h2-4,6-11H,5,12-16H2,1H3,(H,22,26)
InChIKeyMXDZBLDOCXGGEN-UHFFFAOYSA-N
MW367.45 g/mol
LogP2.75
Rot. Bonds4

About N-benzyl-4-(4-methoxybenzoyl)-1,4-diazepane-1-carboxamide

N-benzyl-4-(4-methoxybenzoyl)-1,4-diazepane-1-carboxamide (PubChem CID 23935697) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is N-benzyl-4-(4-methoxybenzoyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-benzyl-4-(4-methoxybenzoyl)-1,4-diazepane-1-carboxamide
PubChem CID23935697
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC NameN-benzyl-4-(4-methoxybenzoyl)-1,4-diazepane-1-carboxamide
SMILESCOc1ccc(C(=O)N2CCCN(C(=O)NCc3ccccc3)CC2)cc1
InChIInChI=1S/C21H25N3O3/c1-27-19-10-8-18(9-11-19)20(25)23-12-5-13-24(15-14-23)21(26)22-16-17-6-3-2-4-7-17/h2-4,6-11H,5,12-16H2,1H3,(H,22,26)
InChIKeyMXDZBLDOCXGGEN-UHFFFAOYSA-N
XLogP2.75
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-benzyl-4-(4-methoxybenzoyl)-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-benzyl-4-(3,4-dimethoxybenzoyl)piperazine-1-carboxamide
CID 110365684
N-(cyclopropylmethyl)-4-(4-methoxybenzoyl)-1,4-diazepane-1-carboxamide
CID 23938280
[4-(4-methoxybenzoyl)piperazin-1-yl]-phenylmethanone
CID 3150576
N-benzyl-4-[(4-methoxybenzoyl)amino]piperidine-1-carboxamide
CID 24793478
N-benzyl-4-(2-methylbenzoyl)-1,4-diazepane-1-carboxamide
CID 23881003
(4-methoxyphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 6467901
N-benzylazonane-1-carboxamide
CID 130689649
(4-methoxyphenyl)-pyrrolidin-1-yl(111C)methanone
CID 10976580
N,4-bis[(4-methoxyphenyl)methyl]piperazine-1-carboxamide
CID 27516945
(3R)-N-[(4-methoxyphenyl)methyl]-3-(2-phenylacetyl)piperidine-1-carboxamide
CID 95710656
N-benzyl-2-[1-(4-methoxybenzoyl)pyrrolidin-3-yl]acetamide
CID 91917759
N-benzyl-2-[[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]methyl]morpholine-4-carboxamide
CID 46060441

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-(4-methoxybenzoyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of N-benzyl-4-(4-methoxybenzoyl)-1,4-diazepane-1-carboxamide (CID 23935697) is N-benzyl-4-(4-methoxybenzoyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-benzyl-4-(4-methoxybenzoyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-benzyl-4-(4-methoxybenzoyl)-1,4-diazepane-1-carboxamide is COc1ccc(C(=O)N2CCCN(C(=O)NCc3ccccc3)CC2)cc1.
What is the InChIKey of N-benzyl-4-(4-methoxybenzoyl)-1,4-diazepane-1-carboxamide?
The InChIKey is MXDZBLDOCXGGEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3/c1-27-19-10-8-18(9-11-19)20(25)23-12-5-13-24(15-14-23)21(26)22-16-17-6-3-2-4-7-17/h2-4,6-11H,5,12-16H2,1H3,(H,22,26).
What are the key properties of N-benzyl-4-(4-methoxybenzoyl)-1,4-diazepane-1-carboxamide?
N-benzyl-4-(4-methoxybenzoyl)-1,4-diazepane-1-carboxamide has a molecular weight of 367.45 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-(4-methoxybenzoyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 23935697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).