1-[4-(4-chlorophenyl)cyclohexyl]-2-(4-prop-2-enylpiperazin-1-yl)ethanone

C21H29ClN2O — CID 69025852

IUPAC1-[4-(4-chlorophenyl)cyclohexyl]-2-(4-prop-2-enylpiperazin-1-yl)ethanone
SMILESC=CCN1CCN(CC(=O)C2CCC(c3ccc(Cl)cc3)CC2)CC1
InChIInChI=1S/C21H29ClN2O/c1-2-11-23-12-14-24(15-13-23)16-21(25)19-5-3-17(4-6-19)18-7-9-20(22)10-8-18/h2,7-10,17,19H,1,3-6,11-16H2
InChIKeyWQIRCKNAYHFLHR-UHFFFAOYSA-N
MW360.93 g/mol
LogP3.99
Rot. Bonds6

About 1-[4-(4-chlorophenyl)cyclohexyl]-2-(4-prop-2-enylpiperazin-1-yl)ethanone

1-[4-(4-chlorophenyl)cyclohexyl]-2-(4-prop-2-enylpiperazin-1-yl)ethanone (PubChem CID 69025852) has the molecular formula C21H29ClN2O and a molecular weight of 360.93 g/mol. Its IUPAC name is 1-[4-(4-chlorophenyl)cyclohexyl]-2-(4-prop-2-enylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name1-[4-(4-chlorophenyl)cyclohexyl]-2-(4-prop-2-enylpiperazin-1-yl)ethanone
PubChem CID69025852
Molecular FormulaC21H29ClN2O
Molecular Weight360.93 g/mol
Exact Mass360.20
IUPAC Name1-[4-(4-chlorophenyl)cyclohexyl]-2-(4-prop-2-enylpiperazin-1-yl)ethanone
SMILESC=CCN1CCN(CC(=O)C2CCC(c3ccc(Cl)cc3)CC2)CC1
InChIInChI=1S/C21H29ClN2O/c1-2-11-23-12-14-24(15-13-23)16-21(25)19-5-3-17(4-6-19)18-7-9-20(22)10-8-18/h2,7-10,17,19H,1,3-6,11-16H2
InChIKeyWQIRCKNAYHFLHR-UHFFFAOYSA-N
XLogP3.99
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.93
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chlorophenyl)cyclohexyl]-2-(4-prop-2-enylpiperazin-1-yl)ethanone?
The IUPAC name of 1-[4-(4-chlorophenyl)cyclohexyl]-2-(4-prop-2-enylpiperazin-1-yl)ethanone (CID 69025852) is 1-[4-(4-chlorophenyl)cyclohexyl]-2-(4-prop-2-enylpiperazin-1-yl)ethanone.
What is the SMILES notation for 1-[4-(4-chlorophenyl)cyclohexyl]-2-(4-prop-2-enylpiperazin-1-yl)ethanone?
The canonical SMILES for 1-[4-(4-chlorophenyl)cyclohexyl]-2-(4-prop-2-enylpiperazin-1-yl)ethanone is C=CCN1CCN(CC(=O)C2CCC(c3ccc(Cl)cc3)CC2)CC1.
What is the InChIKey of 1-[4-(4-chlorophenyl)cyclohexyl]-2-(4-prop-2-enylpiperazin-1-yl)ethanone?
The InChIKey is WQIRCKNAYHFLHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29ClN2O/c1-2-11-23-12-14-24(15-13-23)16-21(25)19-5-3-17(4-6-19)18-7-9-20(22)10-8-18/h2,7-10,17,19H,1,3-6,11-16H2.
What are the key properties of 1-[4-(4-chlorophenyl)cyclohexyl]-2-(4-prop-2-enylpiperazin-1-yl)ethanone?
1-[4-(4-chlorophenyl)cyclohexyl]-2-(4-prop-2-enylpiperazin-1-yl)ethanone has a molecular weight of 360.93 g/mol, XLogP of 3.99, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chlorophenyl)cyclohexyl]-2-(4-prop-2-enylpiperazin-1-yl)ethanone is sourced from PubChem (CID 69025852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).