1-[4-(2-cyclohexylphenyl)-2-methylpiperazin-1-yl]-3-[2-[(E)-2-piperidin-3-ylethenyl]phenoxy]propan-2-ol

C33H47N3O2 — CID 139699112

IUPAC1-[4-(2-cyclohexylphenyl)-2-methylpiperazin-1-yl]-3-[2-[(E)-2-piperidin-3-ylethenyl]phenoxy]propan-2-ol
SMILESCC1CN(c2ccccc2C2CCCCC2)CCN1CC(O)COc1ccccc1/C=C/C1CCCNC1
InChIInChI=1S/C33H47N3O2/c1-26-23-36(32-15-7-6-14-31(32)28-11-3-2-4-12-28)21-20-35(26)24-30(37)25-38-33-16-8-5-13-29(33)18-17-27-10-9-19-34-22-27/h5-8,13-18,26-28,30,34,37H,2-4,9-12,19-25H2,1H3/b18-17+
InChIKeyIWGYHENXPLXERV-ISLYRVAYSA-N
MW517.76 g/mol
LogP5.70
Rot. Bonds9

About 1-[4-(2-cyclohexylphenyl)-2-methylpiperazin-1-yl]-3-[2-[(E)-2-piperidin-3-ylethenyl]phenoxy]propan-2-ol

1-[4-(2-cyclohexylphenyl)-2-methylpiperazin-1-yl]-3-[2-[(E)-2-piperidin-3-ylethenyl]phenoxy]propan-2-ol (PubChem CID 139699112) has the molecular formula C33H47N3O2 and a molecular weight of 517.76 g/mol. Its IUPAC name is 1-[4-(2-cyclohexylphenyl)-2-methylpiperazin-1-yl]-3-[2-[(E)-2-piperidin-3-ylethenyl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-[4-(2-cyclohexylphenyl)-2-methylpiperazin-1-yl]-3-[2-[(E)-2-piperidin-3-ylethenyl]phenoxy]propan-2-ol
PubChem CID139699112
Molecular FormulaC33H47N3O2
Molecular Weight517.76 g/mol
Exact Mass517.37
IUPAC Name1-[4-(2-cyclohexylphenyl)-2-methylpiperazin-1-yl]-3-[2-[(E)-2-piperidin-3-ylethenyl]phenoxy]propan-2-ol
SMILESCC1CN(c2ccccc2C2CCCCC2)CCN1CC(O)COc1ccccc1/C=C/C1CCCNC1
InChIInChI=1S/C33H47N3O2/c1-26-23-36(32-15-7-6-14-31(32)28-11-3-2-4-12-28)21-20-35(26)24-30(37)25-38-33-16-8-5-13-29(33)18-17-27-10-9-19-34-22-27/h5-8,13-18,26-28,30,34,37H,2-4,9-12,19-25H2,1H3/b18-17+
InChIKeyIWGYHENXPLXERV-ISLYRVAYSA-N
XLogP5.70
TPSA47.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.76
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[4-(2-cyclohexylphenyl)-2-methylpiperazin-1-yl]-3-[2-[(E)-2-piperidin-3-ylethenyl]phenoxy]propan-2-ol with MolForge

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Related Compounds

(3S,4R)-4-(4-{3-[(2-methoxyphenyl)methoxy]propoxy}phenyl)-N-(1,2,3,4-tetrahydroquinolin-7-ylmethyl)piperidin-3-amine
CID 23647859
1-(2-Tert-butyl-4-methylphenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 3451370
1-Phenoxy-3-(4-p-tolyl-piperazin-1-yl)-propan-2-ol
CID 260288
2-Propanol, 1-((4-((4-aminophenyl)methyl)phenyl)amino)-3-phenoxy-
CID 109321
Cambridge id 6259695
CID 2892520
1-(2-Allylphenoxy)-3-[4-(4-methylphenyl)piperazin-1-yl]propan-2-ol
CID 3237370
1-(4-Methyl-2-prop-2-enylphenoxy)-3-(4-phenyl-1-piperazinyl)-2-propanol
CID 3237971
1-(4-Phenylpiperazin-1-yl)-3-(2-prop-2-enylphenoxy)propan-2-ol
CID 3296216
1-(4-Ethylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol;hydrochloride
CID 6602855
1-(4-Phenylpiperazin-1-yl)-3-(4-propan-2-ylphenoxy)propan-2-ol;hydrochloride
CID 6602856
1-[4-(4-Methoxyphenyl)piperazin-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol;hydrochloride
CID 6602951
1-(4-(4-Fluorophenyl)piperazin-1-yl)-3-(2-(1-methoxy-3-phenylpropyl)phenoxy)propan-2-ol
CID 10347549

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-cyclohexylphenyl)-2-methylpiperazin-1-yl]-3-[2-[(E)-2-piperidin-3-ylethenyl]phenoxy]propan-2-ol?
The IUPAC name of 1-[4-(2-cyclohexylphenyl)-2-methylpiperazin-1-yl]-3-[2-[(E)-2-piperidin-3-ylethenyl]phenoxy]propan-2-ol (CID 139699112) is 1-[4-(2-cyclohexylphenyl)-2-methylpiperazin-1-yl]-3-[2-[(E)-2-piperidin-3-ylethenyl]phenoxy]propan-2-ol.
What is the SMILES notation for 1-[4-(2-cyclohexylphenyl)-2-methylpiperazin-1-yl]-3-[2-[(E)-2-piperidin-3-ylethenyl]phenoxy]propan-2-ol?
The canonical SMILES for 1-[4-(2-cyclohexylphenyl)-2-methylpiperazin-1-yl]-3-[2-[(E)-2-piperidin-3-ylethenyl]phenoxy]propan-2-ol is CC1CN(c2ccccc2C2CCCCC2)CCN1CC(O)COc1ccccc1/C=C/C1CCCNC1.
What is the InChIKey of 1-[4-(2-cyclohexylphenyl)-2-methylpiperazin-1-yl]-3-[2-[(E)-2-piperidin-3-ylethenyl]phenoxy]propan-2-ol?
The InChIKey is IWGYHENXPLXERV-ISLYRVAYSA-N. The full InChI is InChI=1S/C33H47N3O2/c1-26-23-36(32-15-7-6-14-31(32)28-11-3-2-4-12-28)21-20-35(26)24-30(37)25-38-33-16-8-5-13-29(33)18-17-27-10-9-19-34-22-27/h5-8,13-18,26-28,30,34,37H,2-4,9-12,19-25H2,1H3/b18-17+.
What are the key properties of 1-[4-(2-cyclohexylphenyl)-2-methylpiperazin-1-yl]-3-[2-[(E)-2-piperidin-3-ylethenyl]phenoxy]propan-2-ol?
1-[4-(2-cyclohexylphenyl)-2-methylpiperazin-1-yl]-3-[2-[(E)-2-piperidin-3-ylethenyl]phenoxy]propan-2-ol has a molecular weight of 517.76 g/mol, XLogP of 5.70, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-cyclohexylphenyl)-2-methylpiperazin-1-yl]-3-[2-[(E)-2-piperidin-3-ylethenyl]phenoxy]propan-2-ol is sourced from PubChem (CID 139699112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).