1-[1-(4-methoxyphenyl)-3-[4-(2-methoxyphenyl)-2-methylpiperazin-1-yl]propyl]cyclohexan-1-ol

C28H40N2O3 — CID 67825142

IUPAC1-[1-(4-methoxyphenyl)-3-[4-(2-methoxyphenyl)-2-methylpiperazin-1-yl]propyl]cyclohexan-1-ol
SMILESCOc1ccc(C(CCN2CCN(c3ccccc3OC)CC2C)C2(O)CCCCC2)cc1
InChIInChI=1S/C28H40N2O3/c1-22-21-30(26-9-5-6-10-27(26)33-3)20-19-29(22)18-15-25(28(31)16-7-4-8-17-28)23-11-13-24(32-2)14-12-23/h5-6,9-14,22,25,31H,4,7-8,15-21H2,1-3H3
InChIKeyWYJOQCMIVCHGDJ-UHFFFAOYSA-N
MW452.64 g/mol
LogP5.08
Rot. Bonds8

About 1-[1-(4-methoxyphenyl)-3-[4-(2-methoxyphenyl)-2-methylpiperazin-1-yl]propyl]cyclohexan-1-ol

1-[1-(4-methoxyphenyl)-3-[4-(2-methoxyphenyl)-2-methylpiperazin-1-yl]propyl]cyclohexan-1-ol (PubChem CID 67825142) has the molecular formula C28H40N2O3 and a molecular weight of 452.64 g/mol. Its IUPAC name is 1-[1-(4-methoxyphenyl)-3-[4-(2-methoxyphenyl)-2-methylpiperazin-1-yl]propyl]cyclohexan-1-ol.

Molecular Properties

Compound Name1-[1-(4-methoxyphenyl)-3-[4-(2-methoxyphenyl)-2-methylpiperazin-1-yl]propyl]cyclohexan-1-ol
PubChem CID67825142
Molecular FormulaC28H40N2O3
Molecular Weight452.64 g/mol
Exact Mass452.30
IUPAC Name1-[1-(4-methoxyphenyl)-3-[4-(2-methoxyphenyl)-2-methylpiperazin-1-yl]propyl]cyclohexan-1-ol
SMILESCOc1ccc(C(CCN2CCN(c3ccccc3OC)CC2C)C2(O)CCCCC2)cc1
InChIInChI=1S/C28H40N2O3/c1-22-21-30(26-9-5-6-10-27(26)33-3)20-19-29(22)18-15-25(28(31)16-7-4-8-17-28)23-11-13-24(32-2)14-12-23/h5-6,9-14,22,25,31H,4,7-8,15-21H2,1-3H3
InChIKeyWYJOQCMIVCHGDJ-UHFFFAOYSA-N
XLogP5.08
TPSA45.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.64
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-methoxyphenyl)-3-[4-(2-methoxyphenyl)-2-methylpiperazin-1-yl]propyl]cyclohexan-1-ol?
The IUPAC name of 1-[1-(4-methoxyphenyl)-3-[4-(2-methoxyphenyl)-2-methylpiperazin-1-yl]propyl]cyclohexan-1-ol (CID 67825142) is 1-[1-(4-methoxyphenyl)-3-[4-(2-methoxyphenyl)-2-methylpiperazin-1-yl]propyl]cyclohexan-1-ol.
What is the SMILES notation for 1-[1-(4-methoxyphenyl)-3-[4-(2-methoxyphenyl)-2-methylpiperazin-1-yl]propyl]cyclohexan-1-ol?
The canonical SMILES for 1-[1-(4-methoxyphenyl)-3-[4-(2-methoxyphenyl)-2-methylpiperazin-1-yl]propyl]cyclohexan-1-ol is COc1ccc(C(CCN2CCN(c3ccccc3OC)CC2C)C2(O)CCCCC2)cc1.
What is the InChIKey of 1-[1-(4-methoxyphenyl)-3-[4-(2-methoxyphenyl)-2-methylpiperazin-1-yl]propyl]cyclohexan-1-ol?
The InChIKey is WYJOQCMIVCHGDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N2O3/c1-22-21-30(26-9-5-6-10-27(26)33-3)20-19-29(22)18-15-25(28(31)16-7-4-8-17-28)23-11-13-24(32-2)14-12-23/h5-6,9-14,22,25,31H,4,7-8,15-21H2,1-3H3.
What are the key properties of 1-[1-(4-methoxyphenyl)-3-[4-(2-methoxyphenyl)-2-methylpiperazin-1-yl]propyl]cyclohexan-1-ol?
1-[1-(4-methoxyphenyl)-3-[4-(2-methoxyphenyl)-2-methylpiperazin-1-yl]propyl]cyclohexan-1-ol has a molecular weight of 452.64 g/mol, XLogP of 5.08, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-methoxyphenyl)-3-[4-(2-methoxyphenyl)-2-methylpiperazin-1-yl]propyl]cyclohexan-1-ol is sourced from PubChem (CID 67825142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).