(4-chloro-2-methylphenyl)-[(3S)-3-ethylpiperazin-1-yl]methanone

C14H19ClN2O — CID 95210383

IUPAC(4-chloro-2-methylphenyl)-[(3S)-3-ethylpiperazin-1-yl]methanone
SMILESCC[C@H]1CN(C(=O)c2ccc(Cl)cc2C)CCN1
InChIInChI=1S/C14H19ClN2O/c1-3-12-9-17(7-6-16-12)14(18)13-5-4-11(15)8-10(13)2/h4-5,8,12,16H,3,6-7,9H2,1-2H3/t12-/m0/s1
InChIKeyUBICQNWLMKGWOI-LBPRGKRZSA-N
MW266.77 g/mol
LogP2.47
Rot. Bonds2

About (4-chloro-2-methylphenyl)-[(3S)-3-ethylpiperazin-1-yl]methanone

(4-chloro-2-methylphenyl)-[(3S)-3-ethylpiperazin-1-yl]methanone (PubChem CID 95210383) has the molecular formula C14H19ClN2O and a molecular weight of 266.77 g/mol. Its IUPAC name is (4-chloro-2-methylphenyl)-[(3S)-3-ethylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-chloro-2-methylphenyl)-[(3S)-3-ethylpiperazin-1-yl]methanone
PubChem CID95210383
Molecular FormulaC14H19ClN2O
Molecular Weight266.77 g/mol
Exact Mass266.12
IUPAC Name(4-chloro-2-methylphenyl)-[(3S)-3-ethylpiperazin-1-yl]methanone
SMILESCC[C@H]1CN(C(=O)c2ccc(Cl)cc2C)CCN1
InChIInChI=1S/C14H19ClN2O/c1-3-12-9-17(7-6-16-12)14(18)13-5-4-11(15)8-10(13)2/h4-5,8,12,16H,3,6-7,9H2,1-2H3/t12-/m0/s1
InChIKeyUBICQNWLMKGWOI-LBPRGKRZSA-N
XLogP2.47
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.77
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (4-chloro-2-methylphenyl)-[(3S)-3-ethylpiperazin-1-yl]methanone 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

[4-(2,4-dichlorophenyl)phenyl]-(3-ethylpiperazin-1-yl)methanone
CID 121497504
(5-chloro-2-methylphenyl)-(3-methylpiperazin-1-yl)methanone
CID 82883730
(4-chloro-2-methylphenyl)-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methanone
CID 113351170
(4-chloro-2-methylphenyl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 103781423
(2,5-dichlorophenyl)-(3-methylpiperazin-1-yl)methanone
CID 65419188
(2,4-dimethylphenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
CID 81426420
(4-aminopiperidin-1-yl)-(4-chloro-2-methylphenyl)methanone
CID 114028051
(2,5-dichlorophenyl)-(5-methyl-1,4-diazepan-1-yl)methanone
CID 82250052
[4-(1-bromoethyl)piperidin-1-yl]-(4-chloro-2-methylphenyl)methanone
CID 114028204
1-(4-chloro-2-methylphenyl)-3-ethyl-1,4-diazepane
CID 114256615
(4-chloro-2-methoxyphenyl)-(3-methylpiperazin-1-yl)methanone;hydrochloride
CID 119580362
(4-chloro-2-methylphenyl)-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone
CID 122145539

Frequently Asked Questions

What is the IUPAC name of (4-chloro-2-methylphenyl)-[(3S)-3-ethylpiperazin-1-yl]methanone?
The IUPAC name of (4-chloro-2-methylphenyl)-[(3S)-3-ethylpiperazin-1-yl]methanone (CID 95210383) is (4-chloro-2-methylphenyl)-[(3S)-3-ethylpiperazin-1-yl]methanone.
What is the SMILES notation for (4-chloro-2-methylphenyl)-[(3S)-3-ethylpiperazin-1-yl]methanone?
The canonical SMILES for (4-chloro-2-methylphenyl)-[(3S)-3-ethylpiperazin-1-yl]methanone is CC[C@H]1CN(C(=O)c2ccc(Cl)cc2C)CCN1.
What is the InChIKey of (4-chloro-2-methylphenyl)-[(3S)-3-ethylpiperazin-1-yl]methanone?
The InChIKey is UBICQNWLMKGWOI-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H19ClN2O/c1-3-12-9-17(7-6-16-12)14(18)13-5-4-11(15)8-10(13)2/h4-5,8,12,16H,3,6-7,9H2,1-2H3/t12-/m0/s1.
What are the key properties of (4-chloro-2-methylphenyl)-[(3S)-3-ethylpiperazin-1-yl]methanone?
(4-chloro-2-methylphenyl)-[(3S)-3-ethylpiperazin-1-yl]methanone has a molecular weight of 266.77 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-2-methylphenyl)-[(3S)-3-ethylpiperazin-1-yl]methanone is sourced from PubChem (CID 95210383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).