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

C27H38N2O2 — CID 21241509

IUPAC1-[3-(4-benzylpiperazin-1-yl)-1-(3-methoxyphenyl)propyl]cyclohexan-1-ol
SMILESCOc1cccc(C(CCN2CCN(Cc3ccccc3)CC2)C2(O)CCCCC2)c1
InChIInChI=1S/C27H38N2O2/c1-31-25-12-8-11-24(21-25)26(27(30)14-6-3-7-15-27)13-16-28-17-19-29(20-18-28)22-23-9-4-2-5-10-23/h2,4-5,8-12,21,26,30H,3,6-7,13-20,22H2,1H3
InChIKeyPIYDNTLNQMXCBK-UHFFFAOYSA-N
MW422.61 g/mol
LogP4.68
Rot. Bonds8

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

1-[3-(4-benzylpiperazin-1-yl)-1-(3-methoxyphenyl)propyl]cyclohexan-1-ol (PubChem CID 21241509) has the molecular formula C27H38N2O2 and a molecular weight of 422.61 g/mol. Its IUPAC name is 1-[3-(4-benzylpiperazin-1-yl)-1-(3-methoxyphenyl)propyl]cyclohexan-1-ol.

Molecular Properties

Compound Name1-[3-(4-benzylpiperazin-1-yl)-1-(3-methoxyphenyl)propyl]cyclohexan-1-ol
PubChem CID21241509
Molecular FormulaC27H38N2O2
Molecular Weight422.61 g/mol
Exact Mass422.29
IUPAC Name1-[3-(4-benzylpiperazin-1-yl)-1-(3-methoxyphenyl)propyl]cyclohexan-1-ol
SMILESCOc1cccc(C(CCN2CCN(Cc3ccccc3)CC2)C2(O)CCCCC2)c1
InChIInChI=1S/C27H38N2O2/c1-31-25-12-8-11-24(21-25)26(27(30)14-6-3-7-15-27)13-16-28-17-19-29(20-18-28)22-23-9-4-2-5-10-23/h2,4-5,8-12,21,26,30H,3,6-7,13-20,22H2,1H3
InChIKeyPIYDNTLNQMXCBK-UHFFFAOYSA-N
XLogP4.68
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.61
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-benzylpiperazin-1-yl)-1-(3-methoxyphenyl)propyl]cyclohexan-1-ol?
The IUPAC name of 1-[3-(4-benzylpiperazin-1-yl)-1-(3-methoxyphenyl)propyl]cyclohexan-1-ol (CID 21241509) is 1-[3-(4-benzylpiperazin-1-yl)-1-(3-methoxyphenyl)propyl]cyclohexan-1-ol.
What is the SMILES notation for 1-[3-(4-benzylpiperazin-1-yl)-1-(3-methoxyphenyl)propyl]cyclohexan-1-ol?
The canonical SMILES for 1-[3-(4-benzylpiperazin-1-yl)-1-(3-methoxyphenyl)propyl]cyclohexan-1-ol is COc1cccc(C(CCN2CCN(Cc3ccccc3)CC2)C2(O)CCCCC2)c1.
What is the InChIKey of 1-[3-(4-benzylpiperazin-1-yl)-1-(3-methoxyphenyl)propyl]cyclohexan-1-ol?
The InChIKey is PIYDNTLNQMXCBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N2O2/c1-31-25-12-8-11-24(21-25)26(27(30)14-6-3-7-15-27)13-16-28-17-19-29(20-18-28)22-23-9-4-2-5-10-23/h2,4-5,8-12,21,26,30H,3,6-7,13-20,22H2,1H3.
What are the key properties of 1-[3-(4-benzylpiperazin-1-yl)-1-(3-methoxyphenyl)propyl]cyclohexan-1-ol?
1-[3-(4-benzylpiperazin-1-yl)-1-(3-methoxyphenyl)propyl]cyclohexan-1-ol has a molecular weight of 422.61 g/mol, XLogP of 4.68, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-benzylpiperazin-1-yl)-1-(3-methoxyphenyl)propyl]cyclohexan-1-ol is sourced from PubChem (CID 21241509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).