2-chloro-1-[4-[cyclohexyl(phenyl)methyl]piperazin-1-yl]ethanone

C19H27ClN2O — CID 154856875

IUPAC2-chloro-1-[4-[cyclohexyl(phenyl)methyl]piperazin-1-yl]ethanone
SMILESO=C(CCl)N1CCN(C(c2ccccc2)C2CCCCC2)CC1
InChIInChI=1S/C19H27ClN2O/c20-15-18(23)21-11-13-22(14-12-21)19(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1,3-4,7-8,17,19H,2,5-6,9-15H2
InChIKeyJDEVBATVXNYFFP-UHFFFAOYSA-N
MW334.89 g/mol
LogP3.69
Rot. Bonds4

About 2-chloro-1-[4-[cyclohexyl(phenyl)methyl]piperazin-1-yl]ethanone

2-chloro-1-[4-[cyclohexyl(phenyl)methyl]piperazin-1-yl]ethanone (PubChem CID 154856875) has the molecular formula C19H27ClN2O and a molecular weight of 334.89 g/mol. Its IUPAC name is 2-chloro-1-[4-[cyclohexyl(phenyl)methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[4-[cyclohexyl(phenyl)methyl]piperazin-1-yl]ethanone
PubChem CID154856875
Molecular FormulaC19H27ClN2O
Molecular Weight334.89 g/mol
Exact Mass334.18
IUPAC Name2-chloro-1-[4-[cyclohexyl(phenyl)methyl]piperazin-1-yl]ethanone
SMILESO=C(CCl)N1CCN(C(c2ccccc2)C2CCCCC2)CC1
InChIInChI=1S/C19H27ClN2O/c20-15-18(23)21-11-13-22(14-12-21)19(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1,3-4,7-8,17,19H,2,5-6,9-15H2
InChIKeyJDEVBATVXNYFFP-UHFFFAOYSA-N
XLogP3.69
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.89
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[4-[cyclohexyl(phenyl)methyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-chloro-1-[4-[cyclohexyl(phenyl)methyl]piperazin-1-yl]ethanone (CID 154856875) is 2-chloro-1-[4-[cyclohexyl(phenyl)methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[4-[cyclohexyl(phenyl)methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-chloro-1-[4-[cyclohexyl(phenyl)methyl]piperazin-1-yl]ethanone is O=C(CCl)N1CCN(C(c2ccccc2)C2CCCCC2)CC1.
What is the InChIKey of 2-chloro-1-[4-[cyclohexyl(phenyl)methyl]piperazin-1-yl]ethanone?
The InChIKey is JDEVBATVXNYFFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27ClN2O/c20-15-18(23)21-11-13-22(14-12-21)19(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1,3-4,7-8,17,19H,2,5-6,9-15H2.
What are the key properties of 2-chloro-1-[4-[cyclohexyl(phenyl)methyl]piperazin-1-yl]ethanone?
2-chloro-1-[4-[cyclohexyl(phenyl)methyl]piperazin-1-yl]ethanone has a molecular weight of 334.89 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[4-[cyclohexyl(phenyl)methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 154856875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).