4-benzoyl-N-(oxan-3-ylmethyl)-1,4-diazepane-1-carboxamide

C19H27N3O3 — CID 136578291

IUPAC4-benzoyl-N-(oxan-3-ylmethyl)-1,4-diazepane-1-carboxamide
SMILESO=C(NCC1CCCOC1)N1CCCN(C(=O)c2ccccc2)CC1
InChIInChI=1S/C19H27N3O3/c23-18(17-7-2-1-3-8-17)21-9-5-10-22(12-11-21)19(24)20-14-16-6-4-13-25-15-16/h1-3,7-8,16H,4-6,9-15H2,(H,20,24)
InChIKeyMNFKZKPGPAFYEG-UHFFFAOYSA-N
MW345.44 g/mol
LogP1.97
Rot. Bonds3

About 4-benzoyl-N-(oxan-3-ylmethyl)-1,4-diazepane-1-carboxamide

4-benzoyl-N-(oxan-3-ylmethyl)-1,4-diazepane-1-carboxamide (PubChem CID 136578291) has the molecular formula C19H27N3O3 and a molecular weight of 345.44 g/mol. Its IUPAC name is 4-benzoyl-N-(oxan-3-ylmethyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-benzoyl-N-(oxan-3-ylmethyl)-1,4-diazepane-1-carboxamide
PubChem CID136578291
Molecular FormulaC19H27N3O3
Molecular Weight345.44 g/mol
Exact Mass345.21
IUPAC Name4-benzoyl-N-(oxan-3-ylmethyl)-1,4-diazepane-1-carboxamide
SMILESO=C(NCC1CCCOC1)N1CCCN(C(=O)c2ccccc2)CC1
InChIInChI=1S/C19H27N3O3/c23-18(17-7-2-1-3-8-17)21-9-5-10-22(12-11-21)19(24)20-14-16-6-4-13-25-15-16/h1-3,7-8,16H,4-6,9-15H2,(H,20,24)
InChIKeyMNFKZKPGPAFYEG-UHFFFAOYSA-N
XLogP1.97
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-benzoyl-N-(oxan-3-ylmethyl)-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-(cyclopropylmethyl)-4-(4-methoxybenzoyl)-1,4-diazepane-1-carboxamide
CID 23938280
1-[3-(4-methylpiperidine-1-carbonyl)phenyl]-3-(oxan-3-ylmethyl)urea
CID 118776151
N-[[(3S)-oxolan-3-yl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 94124309
3-(1-benzoylpiperidin-4-yl)-N-(cyclohexylmethyl)propanamide
CID 91913388
N-[[(3S)-oxan-3-yl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboxamide
CID 129368211
2-(4-benzoylpiperazin-1-yl)-N-(cyclohexylmethyl)acetamide
CID 9223532
N-(cyclooctylmethyl)-4-(2-hydroxybenzoyl)piperazine-1-carboxamide
CID 71889407
(3S)-3-methyl-4-methylsulfonyl-N-(oxan-3-ylmethyl)piperazine-1-carboxamide
CID 127750304
3-(azetidine-1-carbonyl)-N-[[(3R)-oxolan-3-yl]methyl]benzenesulfonamide
CID 99936530
4-(furan-2-ylmethyl)-N-(oxolan-3-ylmethyl)piperazine-1-carboxamide
CID 53498467
3-ethyl-1-(oxan-3-ylmethylcarbamoyl)piperidine-3-carboxylic acid
CID 63136471
4-[3-(benzamidomethyl)piperidine-1-carbonyl]benzoic acid
CID 119183635

Frequently Asked Questions

What is the IUPAC name of 4-benzoyl-N-(oxan-3-ylmethyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-benzoyl-N-(oxan-3-ylmethyl)-1,4-diazepane-1-carboxamide (CID 136578291) is 4-benzoyl-N-(oxan-3-ylmethyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-benzoyl-N-(oxan-3-ylmethyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-benzoyl-N-(oxan-3-ylmethyl)-1,4-diazepane-1-carboxamide is O=C(NCC1CCCOC1)N1CCCN(C(=O)c2ccccc2)CC1.
What is the InChIKey of 4-benzoyl-N-(oxan-3-ylmethyl)-1,4-diazepane-1-carboxamide?
The InChIKey is MNFKZKPGPAFYEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O3/c23-18(17-7-2-1-3-8-17)21-9-5-10-22(12-11-21)19(24)20-14-16-6-4-13-25-15-16/h1-3,7-8,16H,4-6,9-15H2,(H,20,24).
What are the key properties of 4-benzoyl-N-(oxan-3-ylmethyl)-1,4-diazepane-1-carboxamide?
4-benzoyl-N-(oxan-3-ylmethyl)-1,4-diazepane-1-carboxamide has a molecular weight of 345.44 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzoyl-N-(oxan-3-ylmethyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 136578291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).