1-(4-acetyl-1,4-diazepan-1-yl)-2-(3,4-dichlorophenyl)ethanone

C15H18Cl2N2O2 — CID 134061564

IUPAC1-(4-acetyl-1,4-diazepan-1-yl)-2-(3,4-dichlorophenyl)ethanone
SMILESCC(=O)N1CCCN(C(=O)Cc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C15H18Cl2N2O2/c1-11(20)18-5-2-6-19(8-7-18)15(21)10-12-3-4-13(16)14(17)9-12/h3-4,9H,2,5-8,10H2,1H3
InChIKeyROAOYWGITQWERY-UHFFFAOYSA-N
MW329.23 g/mol
LogP2.62
Rot. Bonds2

About 1-(4-acetyl-1,4-diazepan-1-yl)-2-(3,4-dichlorophenyl)ethanone

1-(4-acetyl-1,4-diazepan-1-yl)-2-(3,4-dichlorophenyl)ethanone (PubChem CID 134061564) has the molecular formula C15H18Cl2N2O2 and a molecular weight of 329.23 g/mol. Its IUPAC name is 1-(4-acetyl-1,4-diazepan-1-yl)-2-(3,4-dichlorophenyl)ethanone.

Molecular Properties

Compound Name1-(4-acetyl-1,4-diazepan-1-yl)-2-(3,4-dichlorophenyl)ethanone
PubChem CID134061564
Molecular FormulaC15H18Cl2N2O2
Molecular Weight329.23 g/mol
Exact Mass328.07
IUPAC Name1-(4-acetyl-1,4-diazepan-1-yl)-2-(3,4-dichlorophenyl)ethanone
SMILESCC(=O)N1CCCN(C(=O)Cc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C15H18Cl2N2O2/c1-11(20)18-5-2-6-19(8-7-18)15(21)10-12-3-4-13(16)14(17)9-12/h3-4,9H,2,5-8,10H2,1H3
InChIKeyROAOYWGITQWERY-UHFFFAOYSA-N
XLogP2.62
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.23
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-(4-acetyl-1,4-diazepan-1-yl)-2-(3,4-dichlorophenyl)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

1-(4-acetylpiperazin-1-yl)-2-(3,4-dichlorophenyl)ethanone
CID 112763003
2-(3,4-dichlorophenyl)-1-pyrrolidin-1-ylethanone
CID 10422618
1-(azepan-1-yl)-2-(3,4-dichlorophenyl)ethanone
CID 60629303
2-(3,4-dichlorophenyl)-1-morpholin-4-ylethanone
CID 1485657
1-(4-acetyl-1,4-diazepan-1-yl)-2-naphthalen-2-ylethanone
CID 134061666
4-[2-(3,4-dichlorophenyl)acetyl]piperazine-1-sulfonamide
CID 63046673
4-acetyl-N-[(3,4-dichlorophenyl)methyl]-1,4-diazepane-1-carbothioamide
CID 3866070
2-(3,4-dichlorophenyl)-1-[4-(methylamino)piperidin-1-yl]ethanone
CID 119562541
1-(4-acetyl-1,4-diazepan-1-yl)-2-phenylethanone
CID 44603156
1-[2-(3,4-dichlorophenyl)acetyl]-4-methylpiperidine-4-carboxylic acid
CID 63123688
2-(3,4-dichlorophenyl)-1-[4-(methylamino)piperidin-1-yl]ethanone;hydrochloride
CID 119562540
2-(3,4-dichlorophenyl)-1-(3-ethoxypiperidin-1-yl)ethanone
CID 47735745

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetyl-1,4-diazepan-1-yl)-2-(3,4-dichlorophenyl)ethanone?
The IUPAC name of 1-(4-acetyl-1,4-diazepan-1-yl)-2-(3,4-dichlorophenyl)ethanone (CID 134061564) is 1-(4-acetyl-1,4-diazepan-1-yl)-2-(3,4-dichlorophenyl)ethanone.
What is the SMILES notation for 1-(4-acetyl-1,4-diazepan-1-yl)-2-(3,4-dichlorophenyl)ethanone?
The canonical SMILES for 1-(4-acetyl-1,4-diazepan-1-yl)-2-(3,4-dichlorophenyl)ethanone is CC(=O)N1CCCN(C(=O)Cc2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of 1-(4-acetyl-1,4-diazepan-1-yl)-2-(3,4-dichlorophenyl)ethanone?
The InChIKey is ROAOYWGITQWERY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18Cl2N2O2/c1-11(20)18-5-2-6-19(8-7-18)15(21)10-12-3-4-13(16)14(17)9-12/h3-4,9H,2,5-8,10H2,1H3.
What are the key properties of 1-(4-acetyl-1,4-diazepan-1-yl)-2-(3,4-dichlorophenyl)ethanone?
1-(4-acetyl-1,4-diazepan-1-yl)-2-(3,4-dichlorophenyl)ethanone has a molecular weight of 329.23 g/mol, XLogP of 2.62, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetyl-1,4-diazepan-1-yl)-2-(3,4-dichlorophenyl)ethanone is sourced from PubChem (CID 134061564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).