1-[1-(3-chloro-4-phenylmethoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]cyclohexan-1-ol

C26H35ClN2O2 — CID 11442112

IUPAC1-[1-(3-chloro-4-phenylmethoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]cyclohexan-1-ol
SMILESCN1CCN(CC(c2ccc(OCc3ccccc3)c(Cl)c2)C2(O)CCCCC2)CC1
InChIInChI=1S/C26H35ClN2O2/c1-28-14-16-29(17-15-28)19-23(26(30)12-6-3-7-13-26)22-10-11-25(24(27)18-22)31-20-21-8-4-2-5-9-21/h2,4-5,8-11,18,23,30H,3,6-7,12-17,19-20H2,1H3
InChIKeyFWQHJBAJMBRTFN-UHFFFAOYSA-N
MW443.03 g/mol
LogP4.95
Rot. Bonds7

About 1-[1-(3-chloro-4-phenylmethoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]cyclohexan-1-ol

1-[1-(3-chloro-4-phenylmethoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]cyclohexan-1-ol (PubChem CID 11442112) has the molecular formula C26H35ClN2O2 and a molecular weight of 443.03 g/mol. Its IUPAC name is 1-[1-(3-chloro-4-phenylmethoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]cyclohexan-1-ol.

Molecular Properties

Compound Name1-[1-(3-chloro-4-phenylmethoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]cyclohexan-1-ol
PubChem CID11442112
Molecular FormulaC26H35ClN2O2
Molecular Weight443.03 g/mol
Exact Mass442.24
IUPAC Name1-[1-(3-chloro-4-phenylmethoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]cyclohexan-1-ol
SMILESCN1CCN(CC(c2ccc(OCc3ccccc3)c(Cl)c2)C2(O)CCCCC2)CC1
InChIInChI=1S/C26H35ClN2O2/c1-28-14-16-29(17-15-28)19-23(26(30)12-6-3-7-13-26)22-10-11-25(24(27)18-22)31-20-21-8-4-2-5-9-21/h2,4-5,8-11,18,23,30H,3,6-7,12-17,19-20H2,1H3
InChIKeyFWQHJBAJMBRTFN-UHFFFAOYSA-N
XLogP4.95
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.03
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-chloro-4-phenylmethoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]cyclohexan-1-ol?
The IUPAC name of 1-[1-(3-chloro-4-phenylmethoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]cyclohexan-1-ol (CID 11442112) is 1-[1-(3-chloro-4-phenylmethoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]cyclohexan-1-ol.
What is the SMILES notation for 1-[1-(3-chloro-4-phenylmethoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]cyclohexan-1-ol?
The canonical SMILES for 1-[1-(3-chloro-4-phenylmethoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]cyclohexan-1-ol is CN1CCN(CC(c2ccc(OCc3ccccc3)c(Cl)c2)C2(O)CCCCC2)CC1.
What is the InChIKey of 1-[1-(3-chloro-4-phenylmethoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]cyclohexan-1-ol?
The InChIKey is FWQHJBAJMBRTFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35ClN2O2/c1-28-14-16-29(17-15-28)19-23(26(30)12-6-3-7-13-26)22-10-11-25(24(27)18-22)31-20-21-8-4-2-5-9-21/h2,4-5,8-11,18,23,30H,3,6-7,12-17,19-20H2,1H3.
What are the key properties of 1-[1-(3-chloro-4-phenylmethoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]cyclohexan-1-ol?
1-[1-(3-chloro-4-phenylmethoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]cyclohexan-1-ol has a molecular weight of 443.03 g/mol, XLogP of 4.95, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-chloro-4-phenylmethoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]cyclohexan-1-ol is sourced from PubChem (CID 11442112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).