3-(3-chlorophenyl)-1-(4-methylazet-2-yl)propan-1-one;4-ethyl-5-methylazepane

C22H31ClN2O — CID 143682222

IUPAC3-(3-chlorophenyl)-1-(4-methylazet-2-yl)propan-1-one;4-ethyl-5-methylazepane
SMILESCC1=NC(C(=O)CCc2cccc(Cl)c2)=C1.CCC1CCNCCC1C
InChIInChI=1S/C13H12ClNO.C9H19N/c1-9-7-12(15-9)13(16)6-5-10-3-2-4-11(14)8-10;1-3-9-5-7-10-6-4-8(9)2/h2-4,7-8H,5-6H2,1H3;8-10H,3-7H2,1-2H3
InChIKeyGWVYGCQDROVHSD-UHFFFAOYSA-N
MW374.96 g/mol
LogP5.23
Rot. Bonds5

About 3-(3-chlorophenyl)-1-(4-methylazet-2-yl)propan-1-one;4-ethyl-5-methylazepane

3-(3-chlorophenyl)-1-(4-methylazet-2-yl)propan-1-one;4-ethyl-5-methylazepane (PubChem CID 143682222) has the molecular formula C22H31ClN2O and a molecular weight of 374.96 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-1-(4-methylazet-2-yl)propan-1-one;4-ethyl-5-methylazepane.

Molecular Properties

Compound Name3-(3-chlorophenyl)-1-(4-methylazet-2-yl)propan-1-one;4-ethyl-5-methylazepane
PubChem CID143682222
Molecular FormulaC22H31ClN2O
Molecular Weight374.96 g/mol
Exact Mass374.21
IUPAC Name3-(3-chlorophenyl)-1-(4-methylazet-2-yl)propan-1-one;4-ethyl-5-methylazepane
SMILESCC1=NC(C(=O)CCc2cccc(Cl)c2)=C1.CCC1CCNCCC1C
InChIInChI=1S/C13H12ClNO.C9H19N/c1-9-7-12(15-9)13(16)6-5-10-3-2-4-11(14)8-10;1-3-9-5-7-10-6-4-8(9)2/h2-4,7-8H,5-6H2,1H3;8-10H,3-7H2,1-2H3
InChIKeyGWVYGCQDROVHSD-UHFFFAOYSA-N
XLogP5.23
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.96
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(3-chlorophenyl)-1-(4-methylazet-2-yl)propan-1-one;4-ethyl-5-methylazepane 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

3-(3-chlorophenyl)-1-(3,5-dimethylphenyl)propan-1-one
CID 24726042
3-(3-chlorophenyl)-N-[(3S,4S)-4-methyl-2-oxopiperidin-3-yl]propanamide
CID 100713492
3-(3-chlorophenyl)-1-(4-chlorophenyl)propan-1-one
CID 24726034
N-[(3-chlorophenyl)methyl]piperidine-4-carboxamide
CID 16769351
3-(3-chlorophenyl)-1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]propan-1-one
CID 124589289
1-(3-chlorophenyl)-3-(3-methylphenyl)propan-1-one
CID 24725678
N-ethyl-3-(3-methylphenyl)-N-piperidin-4-ylpropanamide
CID 62365720
3-(3-chlorophenyl)-1-pyrrolidin-2-ylpropan-1-one
CID 82292100
2-(3-chlorophenyl)-N-(3-methylpiperidin-4-yl)acetamide;hydrochloride
CID 120553915
6-(3-chlorophenyl)hexan-3-one
CID 64520537
(3S,4S)-1-[3-(3-chlorophenyl)propanoyl]-3-hydroxypiperidine-4-carboxylic acid
CID 135095407
N-[2-(3-chlorophenyl)ethyl]pyrrolidine-3-carboxamide
CID 63006996

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-1-(4-methylazet-2-yl)propan-1-one;4-ethyl-5-methylazepane?
The IUPAC name of 3-(3-chlorophenyl)-1-(4-methylazet-2-yl)propan-1-one;4-ethyl-5-methylazepane (CID 143682222) is 3-(3-chlorophenyl)-1-(4-methylazet-2-yl)propan-1-one;4-ethyl-5-methylazepane.
What is the SMILES notation for 3-(3-chlorophenyl)-1-(4-methylazet-2-yl)propan-1-one;4-ethyl-5-methylazepane?
The canonical SMILES for 3-(3-chlorophenyl)-1-(4-methylazet-2-yl)propan-1-one;4-ethyl-5-methylazepane is CC1=NC(C(=O)CCc2cccc(Cl)c2)=C1.CCC1CCNCCC1C.
What is the InChIKey of 3-(3-chlorophenyl)-1-(4-methylazet-2-yl)propan-1-one;4-ethyl-5-methylazepane?
The InChIKey is GWVYGCQDROVHSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO.C9H19N/c1-9-7-12(15-9)13(16)6-5-10-3-2-4-11(14)8-10;1-3-9-5-7-10-6-4-8(9)2/h2-4,7-8H,5-6H2,1H3;8-10H,3-7H2,1-2H3.
What are the key properties of 3-(3-chlorophenyl)-1-(4-methylazet-2-yl)propan-1-one;4-ethyl-5-methylazepane?
3-(3-chlorophenyl)-1-(4-methylazet-2-yl)propan-1-one;4-ethyl-5-methylazepane has a molecular weight of 374.96 g/mol, XLogP of 5.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-1-(4-methylazet-2-yl)propan-1-one;4-ethyl-5-methylazepane is sourced from PubChem (CID 143682222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).