2-chloro-1-[4-(4-cyclohexylphenyl)piperazin-1-yl]ethanone

C18H25ClN2O — CID 4741331

IUPAC2-chloro-1-[4-(4-cyclohexylphenyl)piperazin-1-yl]ethanone
SMILESO=C(CCl)N1CCN(c2ccc(C3CCCCC3)cc2)CC1
InChIInChI=1S/C18H25ClN2O/c19-14-18(22)21-12-10-20(11-13-21)17-8-6-16(7-9-17)15-4-2-1-3-5-15/h6-9,15H,1-5,10-14H2
InChIKeyOKWOOPLCYSOUGZ-UHFFFAOYSA-N
MW320.86 g/mol
LogP3.62
Rot. Bonds3

About 2-chloro-1-[4-(4-cyclohexylphenyl)piperazin-1-yl]ethanone

2-chloro-1-[4-(4-cyclohexylphenyl)piperazin-1-yl]ethanone (PubChem CID 4741331) has the molecular formula C18H25ClN2O and a molecular weight of 320.86 g/mol. Its IUPAC name is 2-chloro-1-[4-(4-cyclohexylphenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[4-(4-cyclohexylphenyl)piperazin-1-yl]ethanone
PubChem CID4741331
Molecular FormulaC18H25ClN2O
Molecular Weight320.86 g/mol
Exact Mass320.17
IUPAC Name2-chloro-1-[4-(4-cyclohexylphenyl)piperazin-1-yl]ethanone
SMILESO=C(CCl)N1CCN(c2ccc(C3CCCCC3)cc2)CC1
InChIInChI=1S/C18H25ClN2O/c19-14-18(22)21-12-10-20(11-13-21)17-8-6-16(7-9-17)15-4-2-1-3-5-15/h6-9,15H,1-5,10-14H2
InChIKeyOKWOOPLCYSOUGZ-UHFFFAOYSA-N
XLogP3.62
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.86
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-[4-(4-cyclohexylphenyl)piperazin-1-yl]-3-oxopropanoic acid
CID 2051787
4-(4-cyclohexylphenyl)piperazine-1-carbothioamide
CID 2051783
1-(4-cyclohexylphenyl)-4-methylpiperazine
CID 142618423
2-chloro-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone;hydrochloride
CID 43810420
2-chloro-N-[4-[4-(2-chloroacetyl)piperazin-1-yl]phenyl]acetamide
CID 15341403
3-[4-(4-cyclohexylphenyl)piperazine-1-carbonyl]benzoate
CID 2051794
2-cyclohexyl-1-(4-phenylpiperazin-1-yl)ethanone
CID 806694
2-(4-cyclohexylphenyl)-1-morpholin-4-ylethanone
CID 110767551
2-chloro-1-[4-(3-fluorophenyl)piperazin-1-yl]ethanone
CID 43822500
3-cyclohexyl-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 898320
1-[4-(2-chloroacetyl)piperazin-1-yl]-3-cyclohexylpropan-1-one
CID 108569580
2-chloro-1-[4-(3,4-difluorophenyl)piperidin-1-yl]ethanone
CID 166403888

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[4-(4-cyclohexylphenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-chloro-1-[4-(4-cyclohexylphenyl)piperazin-1-yl]ethanone (CID 4741331) is 2-chloro-1-[4-(4-cyclohexylphenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[4-(4-cyclohexylphenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-chloro-1-[4-(4-cyclohexylphenyl)piperazin-1-yl]ethanone is O=C(CCl)N1CCN(c2ccc(C3CCCCC3)cc2)CC1.
What is the InChIKey of 2-chloro-1-[4-(4-cyclohexylphenyl)piperazin-1-yl]ethanone?
The InChIKey is OKWOOPLCYSOUGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN2O/c19-14-18(22)21-12-10-20(11-13-21)17-8-6-16(7-9-17)15-4-2-1-3-5-15/h6-9,15H,1-5,10-14H2.
What are the key properties of 2-chloro-1-[4-(4-cyclohexylphenyl)piperazin-1-yl]ethanone?
2-chloro-1-[4-(4-cyclohexylphenyl)piperazin-1-yl]ethanone has a molecular weight of 320.86 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[4-(4-cyclohexylphenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 4741331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).