1-[2-(3-chlorophenyl)-2-[4-(2-phenylpropyl)piperazin-1-yl]ethyl]cyclohexan-1-ol

C27H37ClN2O — CID 69252836

IUPAC1-[2-(3-chlorophenyl)-2-[4-(2-phenylpropyl)piperazin-1-yl]ethyl]cyclohexan-1-ol
SMILESCC(CN1CCN(C(CC2(O)CCCCC2)c2cccc(Cl)c2)CC1)c1ccccc1
InChIInChI=1S/C27H37ClN2O/c1-22(23-9-4-2-5-10-23)21-29-15-17-30(18-16-29)26(24-11-8-12-25(28)19-24)20-27(31)13-6-3-7-14-27/h2,4-5,8-12,19,22,26,31H,3,6-7,13-18,20-21H2,1H3
InChIKeyQGDOVBJWKFHJLL-UHFFFAOYSA-N
MW441.06 g/mol
LogP5.89
Rot. Bonds7

About 1-[2-(3-chlorophenyl)-2-[4-(2-phenylpropyl)piperazin-1-yl]ethyl]cyclohexan-1-ol

1-[2-(3-chlorophenyl)-2-[4-(2-phenylpropyl)piperazin-1-yl]ethyl]cyclohexan-1-ol (PubChem CID 69252836) has the molecular formula C27H37ClN2O and a molecular weight of 441.06 g/mol. Its IUPAC name is 1-[2-(3-chlorophenyl)-2-[4-(2-phenylpropyl)piperazin-1-yl]ethyl]cyclohexan-1-ol.

Molecular Properties

Compound Name1-[2-(3-chlorophenyl)-2-[4-(2-phenylpropyl)piperazin-1-yl]ethyl]cyclohexan-1-ol
PubChem CID69252836
Molecular FormulaC27H37ClN2O
Molecular Weight441.06 g/mol
Exact Mass440.26
IUPAC Name1-[2-(3-chlorophenyl)-2-[4-(2-phenylpropyl)piperazin-1-yl]ethyl]cyclohexan-1-ol
SMILESCC(CN1CCN(C(CC2(O)CCCCC2)c2cccc(Cl)c2)CC1)c1ccccc1
InChIInChI=1S/C27H37ClN2O/c1-22(23-9-4-2-5-10-23)21-29-15-17-30(18-16-29)26(24-11-8-12-25(28)19-24)20-27(31)13-6-3-7-14-27/h2,4-5,8-12,19,22,26,31H,3,6-7,13-18,20-21H2,1H3
InChIKeyQGDOVBJWKFHJLL-UHFFFAOYSA-N
XLogP5.89
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.06
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chlorophenyl)-2-[4-(2-phenylpropyl)piperazin-1-yl]ethyl]cyclohexan-1-ol?
The IUPAC name of 1-[2-(3-chlorophenyl)-2-[4-(2-phenylpropyl)piperazin-1-yl]ethyl]cyclohexan-1-ol (CID 69252836) is 1-[2-(3-chlorophenyl)-2-[4-(2-phenylpropyl)piperazin-1-yl]ethyl]cyclohexan-1-ol.
What is the SMILES notation for 1-[2-(3-chlorophenyl)-2-[4-(2-phenylpropyl)piperazin-1-yl]ethyl]cyclohexan-1-ol?
The canonical SMILES for 1-[2-(3-chlorophenyl)-2-[4-(2-phenylpropyl)piperazin-1-yl]ethyl]cyclohexan-1-ol is CC(CN1CCN(C(CC2(O)CCCCC2)c2cccc(Cl)c2)CC1)c1ccccc1.
What is the InChIKey of 1-[2-(3-chlorophenyl)-2-[4-(2-phenylpropyl)piperazin-1-yl]ethyl]cyclohexan-1-ol?
The InChIKey is QGDOVBJWKFHJLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37ClN2O/c1-22(23-9-4-2-5-10-23)21-29-15-17-30(18-16-29)26(24-11-8-12-25(28)19-24)20-27(31)13-6-3-7-14-27/h2,4-5,8-12,19,22,26,31H,3,6-7,13-18,20-21H2,1H3.
What are the key properties of 1-[2-(3-chlorophenyl)-2-[4-(2-phenylpropyl)piperazin-1-yl]ethyl]cyclohexan-1-ol?
1-[2-(3-chlorophenyl)-2-[4-(2-phenylpropyl)piperazin-1-yl]ethyl]cyclohexan-1-ol has a molecular weight of 441.06 g/mol, XLogP of 5.89, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-chlorophenyl)-2-[4-(2-phenylpropyl)piperazin-1-yl]ethyl]cyclohexan-1-ol is sourced from PubChem (CID 69252836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).