1-[4-(5-chloro-2-methoxy-4-methylbenzoyl)-1,4-diazepan-1-yl]butan-1-one

C18H25ClN2O3 — CID 110806015

IUPAC1-[4-(5-chloro-2-methoxy-4-methylbenzoyl)-1,4-diazepan-1-yl]butan-1-one
SMILESCCCC(=O)N1CCCN(C(=O)c2cc(Cl)c(C)cc2OC)CC1
InChIInChI=1S/C18H25ClN2O3/c1-4-6-17(22)20-7-5-8-21(10-9-20)18(23)14-12-15(19)13(2)11-16(14)24-3/h11-12H,4-10H2,1-3H3
InChIKeyRWBYUWKUFCGKJA-UHFFFAOYSA-N
MW352.86 g/mol
LogP3.13
Rot. Bonds4

About 1-[4-(5-chloro-2-methoxy-4-methylbenzoyl)-1,4-diazepan-1-yl]butan-1-one

1-[4-(5-chloro-2-methoxy-4-methylbenzoyl)-1,4-diazepan-1-yl]butan-1-one (PubChem CID 110806015) has the molecular formula C18H25ClN2O3 and a molecular weight of 352.86 g/mol. Its IUPAC name is 1-[4-(5-chloro-2-methoxy-4-methylbenzoyl)-1,4-diazepan-1-yl]butan-1-one.

Molecular Properties

Compound Name1-[4-(5-chloro-2-methoxy-4-methylbenzoyl)-1,4-diazepan-1-yl]butan-1-one
PubChem CID110806015
Molecular FormulaC18H25ClN2O3
Molecular Weight352.86 g/mol
Exact Mass352.16
IUPAC Name1-[4-(5-chloro-2-methoxy-4-methylbenzoyl)-1,4-diazepan-1-yl]butan-1-one
SMILESCCCC(=O)N1CCCN(C(=O)c2cc(Cl)c(C)cc2OC)CC1
InChIInChI=1S/C18H25ClN2O3/c1-4-6-17(22)20-7-5-8-21(10-9-20)18(23)14-12-15(19)13(2)11-16(14)24-3/h11-12H,4-10H2,1-3H3
InChIKeyRWBYUWKUFCGKJA-UHFFFAOYSA-N
XLogP3.13
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.86
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[4-(5-chloro-2-methoxy-4-methylbenzoyl)-1,4-diazepan-1-yl]butan-1-one 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

1-[4-(5-chloro-2-methoxy-4-methylbenzoyl)-1,4-diazepan-1-yl]-3-methylbutan-1-one
CID 110806881
(5-chloro-2-methoxy-4-methylphenyl)-piperidin-1-ylmethanone
CID 110762027
1-[4-(5-chloro-2-methoxy-4-methylbenzoyl)piperazin-1-yl]-2-ethylbutan-1-one
CID 110801762
1-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]butan-1-one
CID 110799983
4-(5-chloro-2-methoxy-4-methylbenzoyl)-N-propan-2-ylpiperazine-1-carboxamide
CID 110812493
1-[4-(2-methoxy-5-propan-2-ylbenzoyl)-1,4-diazepan-1-yl]butan-1-one
CID 110805992
1-[4-(2,5-dichloro-4-methoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 110805791
1-[4-(2-methoxy-4,5-dimethylbenzoyl)-1,4-diazepan-1-yl]-3-methylbutan-1-one
CID 110806864
1-[4-(2-methoxy-4,5-dimethylbenzoyl)-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one
CID 110809491
4-(5-chloro-4-methoxy-2-methylbenzoyl)-N-propyl-1,4-diazepane-1-carboxamide
CID 110813528
4-(2-methoxy-4,5-dimethylbenzoyl)-N-propyl-1,4-diazepane-1-carboxamide
CID 110813465
1-[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-3-(4-methylphenyl)propan-1-one
CID 108546189

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-chloro-2-methoxy-4-methylbenzoyl)-1,4-diazepan-1-yl]butan-1-one?
The IUPAC name of 1-[4-(5-chloro-2-methoxy-4-methylbenzoyl)-1,4-diazepan-1-yl]butan-1-one (CID 110806015) is 1-[4-(5-chloro-2-methoxy-4-methylbenzoyl)-1,4-diazepan-1-yl]butan-1-one.
What is the SMILES notation for 1-[4-(5-chloro-2-methoxy-4-methylbenzoyl)-1,4-diazepan-1-yl]butan-1-one?
The canonical SMILES for 1-[4-(5-chloro-2-methoxy-4-methylbenzoyl)-1,4-diazepan-1-yl]butan-1-one is CCCC(=O)N1CCCN(C(=O)c2cc(Cl)c(C)cc2OC)CC1.
What is the InChIKey of 1-[4-(5-chloro-2-methoxy-4-methylbenzoyl)-1,4-diazepan-1-yl]butan-1-one?
The InChIKey is RWBYUWKUFCGKJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN2O3/c1-4-6-17(22)20-7-5-8-21(10-9-20)18(23)14-12-15(19)13(2)11-16(14)24-3/h11-12H,4-10H2,1-3H3.
What are the key properties of 1-[4-(5-chloro-2-methoxy-4-methylbenzoyl)-1,4-diazepan-1-yl]butan-1-one?
1-[4-(5-chloro-2-methoxy-4-methylbenzoyl)-1,4-diazepan-1-yl]butan-1-one has a molecular weight of 352.86 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-chloro-2-methoxy-4-methylbenzoyl)-1,4-diazepan-1-yl]butan-1-one is sourced from PubChem (CID 110806015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).