1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-2-ethylbutan-1-one

C17H25ClN2O — CID 113076702

IUPAC1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-2-ethylbutan-1-one
SMILESCCC(CC)C(=O)N1CCN(c2cccc(Cl)c2C)CC1
InChIInChI=1S/C17H25ClN2O/c1-4-14(5-2)17(21)20-11-9-19(10-12-20)16-8-6-7-15(18)13(16)3/h6-8,14H,4-5,9-12H2,1-3H3
InChIKeyGSHAEHYOHZMRMR-UHFFFAOYSA-N
MW308.85 g/mol
LogP3.73
Rot. Bonds4

About 1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-2-ethylbutan-1-one

1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-2-ethylbutan-1-one (PubChem CID 113076702) has the molecular formula C17H25ClN2O and a molecular weight of 308.85 g/mol. Its IUPAC name is 1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-2-ethylbutan-1-one.

Molecular Properties

Compound Name1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-2-ethylbutan-1-one
PubChem CID113076702
Molecular FormulaC17H25ClN2O
Molecular Weight308.85 g/mol
Exact Mass308.17
IUPAC Name1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-2-ethylbutan-1-one
SMILESCCC(CC)C(=O)N1CCN(c2cccc(Cl)c2C)CC1
InChIInChI=1S/C17H25ClN2O/c1-4-14(5-2)17(21)20-11-9-19(10-12-20)16-8-6-7-15(18)13(16)3/h6-8,14H,4-5,9-12H2,1-3H3
InChIKeyGSHAEHYOHZMRMR-UHFFFAOYSA-N
XLogP3.73
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.85
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-(4-chlorophenyl)methanone
CID 113076731
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-ethylbutan-1-one
CID 879682
(2S)-2-amino-1-[4-(2-chlorophenyl)piperazin-1-yl]butan-1-one;dihydrochloride
CID 119827734
[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-(3-chlorophenyl)methanone
CID 113076730
N-(3-chloro-2-methylphenyl)-1-(2-ethylbutanoyl)piperidine-4-carboxamide
CID 113007215
4-(3-chloro-2-methylphenyl)-N-phenylpiperazine-1-carboxamide
CID 113076745
1-[4-(4-chloro-2-methoxy-5-methylphenyl)piperazin-1-yl]-2-ethylbutan-1-one
CID 113080603
1-[4-(2-chlorophenyl)piperazin-1-yl]-2-methylpentan-1-one
CID 78782075
1-(3-chloro-2-methylphenyl)-4-pentylpiperazine
CID 20649335
2-chloro-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]propan-1-one
CID 43243118
3-chloro-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-methylpropan-1-one
CID 62728459
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-methylpropan-1-one
CID 897293

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-2-ethylbutan-1-one?
The IUPAC name of 1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-2-ethylbutan-1-one (CID 113076702) is 1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-2-ethylbutan-1-one.
What is the SMILES notation for 1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-2-ethylbutan-1-one?
The canonical SMILES for 1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-2-ethylbutan-1-one is CCC(CC)C(=O)N1CCN(c2cccc(Cl)c2C)CC1.
What is the InChIKey of 1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-2-ethylbutan-1-one?
The InChIKey is GSHAEHYOHZMRMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN2O/c1-4-14(5-2)17(21)20-11-9-19(10-12-20)16-8-6-7-15(18)13(16)3/h6-8,14H,4-5,9-12H2,1-3H3.
What are the key properties of 1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-2-ethylbutan-1-one?
1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-2-ethylbutan-1-one has a molecular weight of 308.85 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-2-ethylbutan-1-one is sourced from PubChem (CID 113076702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).