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

C28H40N2O2 — CID 21241505

IUPAC1-[4-(4-benzylpiperazin-1-yl)-1-(4-methoxyphenyl)butyl]cyclohexan-1-ol
SMILESCOc1ccc(C(CCCN2CCN(Cc3ccccc3)CC2)C2(O)CCCCC2)cc1
InChIInChI=1S/C28H40N2O2/c1-32-26-14-12-25(13-15-26)27(28(31)16-6-3-7-17-28)11-8-18-29-19-21-30(22-20-29)23-24-9-4-2-5-10-24/h2,4-5,9-10,12-15,27,31H,3,6-8,11,16-23H2,1H3
InChIKeyUZVLDDPJRHGAKJ-UHFFFAOYSA-N
MW436.64 g/mol
LogP5.07
Rot. Bonds9

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

1-[4-(4-benzylpiperazin-1-yl)-1-(4-methoxyphenyl)butyl]cyclohexan-1-ol (PubChem CID 21241505) has the molecular formula C28H40N2O2 and a molecular weight of 436.64 g/mol. Its IUPAC name is 1-[4-(4-benzylpiperazin-1-yl)-1-(4-methoxyphenyl)butyl]cyclohexan-1-ol.

Molecular Properties

Compound Name1-[4-(4-benzylpiperazin-1-yl)-1-(4-methoxyphenyl)butyl]cyclohexan-1-ol
PubChem CID21241505
Molecular FormulaC28H40N2O2
Molecular Weight436.64 g/mol
Exact Mass436.31
IUPAC Name1-[4-(4-benzylpiperazin-1-yl)-1-(4-methoxyphenyl)butyl]cyclohexan-1-ol
SMILESCOc1ccc(C(CCCN2CCN(Cc3ccccc3)CC2)C2(O)CCCCC2)cc1
InChIInChI=1S/C28H40N2O2/c1-32-26-14-12-25(13-15-26)27(28(31)16-6-3-7-17-28)11-8-18-29-19-21-30(22-20-29)23-24-9-4-2-5-10-24/h2,4-5,9-10,12-15,27,31H,3,6-8,11,16-23H2,1H3
InChIKeyUZVLDDPJRHGAKJ-UHFFFAOYSA-N
XLogP5.07
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.64
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-benzylpiperazin-1-yl)-1-(4-methoxyphenyl)butyl]cyclohexan-1-ol?
The IUPAC name of 1-[4-(4-benzylpiperazin-1-yl)-1-(4-methoxyphenyl)butyl]cyclohexan-1-ol (CID 21241505) is 1-[4-(4-benzylpiperazin-1-yl)-1-(4-methoxyphenyl)butyl]cyclohexan-1-ol.
What is the SMILES notation for 1-[4-(4-benzylpiperazin-1-yl)-1-(4-methoxyphenyl)butyl]cyclohexan-1-ol?
The canonical SMILES for 1-[4-(4-benzylpiperazin-1-yl)-1-(4-methoxyphenyl)butyl]cyclohexan-1-ol is COc1ccc(C(CCCN2CCN(Cc3ccccc3)CC2)C2(O)CCCCC2)cc1.
What is the InChIKey of 1-[4-(4-benzylpiperazin-1-yl)-1-(4-methoxyphenyl)butyl]cyclohexan-1-ol?
The InChIKey is UZVLDDPJRHGAKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N2O2/c1-32-26-14-12-25(13-15-26)27(28(31)16-6-3-7-17-28)11-8-18-29-19-21-30(22-20-29)23-24-9-4-2-5-10-24/h2,4-5,9-10,12-15,27,31H,3,6-8,11,16-23H2,1H3.
What are the key properties of 1-[4-(4-benzylpiperazin-1-yl)-1-(4-methoxyphenyl)butyl]cyclohexan-1-ol?
1-[4-(4-benzylpiperazin-1-yl)-1-(4-methoxyphenyl)butyl]cyclohexan-1-ol has a molecular weight of 436.64 g/mol, XLogP of 5.07, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-benzylpiperazin-1-yl)-1-(4-methoxyphenyl)butyl]cyclohexan-1-ol is sourced from PubChem (CID 21241505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).