1-(4-acetyl-1,4-diazepan-1-yl)-2-(2,5-dichloro-4-methoxyphenyl)ethanone

C16H20Cl2N2O3 — CID 110805650

IUPAC1-(4-acetyl-1,4-diazepan-1-yl)-2-(2,5-dichloro-4-methoxyphenyl)ethanone
SMILESCOc1cc(Cl)c(CC(=O)N2CCCN(C(C)=O)CC2)cc1Cl
InChIInChI=1S/C16H20Cl2N2O3/c1-11(21)19-4-3-5-20(7-6-19)16(22)9-12-8-14(18)15(23-2)10-13(12)17/h8,10H,3-7,9H2,1-2H3
InChIKeyBHDZKMOCVMAQBP-UHFFFAOYSA-N
MW359.25 g/mol
LogP2.63
Rot. Bonds3

About 1-(4-acetyl-1,4-diazepan-1-yl)-2-(2,5-dichloro-4-methoxyphenyl)ethanone

1-(4-acetyl-1,4-diazepan-1-yl)-2-(2,5-dichloro-4-methoxyphenyl)ethanone (PubChem CID 110805650) has the molecular formula C16H20Cl2N2O3 and a molecular weight of 359.25 g/mol. Its IUPAC name is 1-(4-acetyl-1,4-diazepan-1-yl)-2-(2,5-dichloro-4-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-(4-acetyl-1,4-diazepan-1-yl)-2-(2,5-dichloro-4-methoxyphenyl)ethanone
PubChem CID110805650
Molecular FormulaC16H20Cl2N2O3
Molecular Weight359.25 g/mol
Exact Mass358.09
IUPAC Name1-(4-acetyl-1,4-diazepan-1-yl)-2-(2,5-dichloro-4-methoxyphenyl)ethanone
SMILESCOc1cc(Cl)c(CC(=O)N2CCCN(C(C)=O)CC2)cc1Cl
InChIInChI=1S/C16H20Cl2N2O3/c1-11(21)19-4-3-5-20(7-6-19)16(22)9-12-8-14(18)15(23-2)10-13(12)17/h8,10H,3-7,9H2,1-2H3
InChIKeyBHDZKMOCVMAQBP-UHFFFAOYSA-N
XLogP2.63
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.25
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(4-acetyl-1,4-diazepan-1-yl)-2-(2,5-dichloro-4-methoxyphenyl)ethanone 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

2-(2,5-dichloro-4-methoxyphenyl)-1-(4-ethylpiperazin-1-yl)ethanone
CID 110769554
1-(4-acetylpiperazin-1-yl)-2-(5-chloro-2-methoxy-4-methylphenyl)ethanone
CID 110768671
2-(5-chloro-4-methoxy-2-methylphenyl)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone
CID 110809985
1-[4-(2,5-dichloro-4-methoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 110805791
1-(4-acetylpiperazin-1-yl)-2-(2,5-dimethoxyphenyl)ethanone
CID 78821506
2-(2,5-dichloro-4-methoxyphenyl)acetic acid
CID 5202225
4-(4-acetylpiperazin-1-yl)-N-(4-chloro-2,5-dimethoxyphenyl)-4-oxobutanamide
CID 9162779
2-(5-chloro-4-methoxy-2-methylphenyl)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]ethanone
CID 110800542
1-(4-acetylpiperazin-1-yl)-2-(5-fluoro-2-methoxyphenyl)ethanone
CID 110767129
1-(azepan-1-yl)-2-(3-chloro-4-methoxyphenyl)ethanone
CID 110767076
1-(4-acetyl-1,4-diazepan-1-yl)-2-(3,4-dichlorophenyl)ethanone
CID 134061564
1-[4-[2-(4,5-dimethoxy-2-methylphenyl)acetyl]-1,4-diazepan-1-yl]propan-1-one
CID 110805906

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetyl-1,4-diazepan-1-yl)-2-(2,5-dichloro-4-methoxyphenyl)ethanone?
The IUPAC name of 1-(4-acetyl-1,4-diazepan-1-yl)-2-(2,5-dichloro-4-methoxyphenyl)ethanone (CID 110805650) is 1-(4-acetyl-1,4-diazepan-1-yl)-2-(2,5-dichloro-4-methoxyphenyl)ethanone.
What is the SMILES notation for 1-(4-acetyl-1,4-diazepan-1-yl)-2-(2,5-dichloro-4-methoxyphenyl)ethanone?
The canonical SMILES for 1-(4-acetyl-1,4-diazepan-1-yl)-2-(2,5-dichloro-4-methoxyphenyl)ethanone is COc1cc(Cl)c(CC(=O)N2CCCN(C(C)=O)CC2)cc1Cl.
What is the InChIKey of 1-(4-acetyl-1,4-diazepan-1-yl)-2-(2,5-dichloro-4-methoxyphenyl)ethanone?
The InChIKey is BHDZKMOCVMAQBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20Cl2N2O3/c1-11(21)19-4-3-5-20(7-6-19)16(22)9-12-8-14(18)15(23-2)10-13(12)17/h8,10H,3-7,9H2,1-2H3.
What are the key properties of 1-(4-acetyl-1,4-diazepan-1-yl)-2-(2,5-dichloro-4-methoxyphenyl)ethanone?
1-(4-acetyl-1,4-diazepan-1-yl)-2-(2,5-dichloro-4-methoxyphenyl)ethanone has a molecular weight of 359.25 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetyl-1,4-diazepan-1-yl)-2-(2,5-dichloro-4-methoxyphenyl)ethanone is sourced from PubChem (CID 110805650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).