1-[(Z)-3-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-1-(3-methoxyphenyl)prop-1-enyl]cyclohexan-1-ol

C27H35ClN2O2 — CID 70419015

About 1-[(Z)-3-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-1-(3-methoxyphenyl)prop-1-enyl]cyclohexan-1-ol

1-[(Z)-3-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-1-(3-methoxyphenyl)prop-1-enyl]cyclohexan-1-ol (PubChem CID 70419015) has the molecular formula C27H35ClN2O2 and a molecular weight of 455.04 g/mol. Its IUPAC name is 1-[(Z)-3-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-1-(3-methoxyphenyl)prop-1-enyl]cyclohexan-1-ol.

Molecular Properties

• Compound Name: 1-[(Z)-3-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-1-(3-methoxyphenyl)prop-1-enyl]cyclohexan-1-ol
• PubChem CID: 70419015
• Molecular Formula: C27H35ClN2O2
• Molecular Weight: 455.04 g/mol
• Exact Mass: 454.24
• IUPAC Name: 1-[(Z)-3-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-1-(3-methoxyphenyl)prop-1-enyl]cyclohexan-1-ol
• SMILES: COc1cccc(/C(=C/CN2CCN(Cc3cccc(Cl)c3)CC2)C2(O)CCCCC2)c1
• InChI: InChI=1S/C27H35ClN2O2/c1-32-25-10-6-8-23(20-25)26(27(31)12-3-2-4-13-27)11-14-29-15-17-30(18-16-29)21-22-7-5-9-24(28)19-22/h5-11,19-20,31H,2-4,12-18,21H2,1H3/b26-11-
• InChIKey: NMBATTVZMGZIBB-RAWMCFOBSA-N
• XLogP: 5.24
• TPSA: 35.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.04
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-3-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-1-(3-methoxyphenyl)prop-1-enyl]cyclohexan-1-ol?

The IUPAC name of 1-[(Z)-3-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-1-(3-methoxyphenyl)prop-1-enyl]cyclohexan-1-ol (CID 70419015) is 1-[(Z)-3-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-1-(3-methoxyphenyl)prop-1-enyl]cyclohexan-1-ol.

What is the SMILES notation for 1-[(Z)-3-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-1-(3-methoxyphenyl)prop-1-enyl]cyclohexan-1-ol?

The canonical SMILES for 1-[(Z)-3-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-1-(3-methoxyphenyl)prop-1-enyl]cyclohexan-1-ol is COc1cccc(/C(=C/CN2CCN(Cc3cccc(Cl)c3)CC2)C2(O)CCCCC2)c1.

What is the InChIKey of 1-[(Z)-3-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-1-(3-methoxyphenyl)prop-1-enyl]cyclohexan-1-ol?

The InChIKey is NMBATTVZMGZIBB-RAWMCFOBSA-N. The full InChI is InChI=1S/C27H35ClN2O2/c1-32-25-10-6-8-23(20-25)26(27(31)12-3-2-4-13-27)11-14-29-15-17-30(18-16-29)21-22-7-5-9-24(28)19-22/h5-11,19-20,31H,2-4,12-18,21H2,1H3/b26-11-.

What are the key properties of 1-[(Z)-3-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-1-(3-methoxyphenyl)prop-1-enyl]cyclohexan-1-ol?

1-[(Z)-3-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-1-(3-methoxyphenyl)prop-1-enyl]cyclohexan-1-ol has a molecular weight of 455.04 g/mol, XLogP of 5.24, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(Z)-3-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-1-(3-methoxyphenyl)prop-1-enyl]cyclohexan-1-ol is sourced from PubChem (CID 70419015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).