1-[4-[(E)-3-(4-methoxyphenyl)prop-2-enyl]piperazin-1-yl]-6,6-diphenylhexan-1-one

C32H38N2O2 — CID 46880112

IUPAC1-[4-[(E)-3-(4-methoxyphenyl)prop-2-enyl]piperazin-1-yl]-6,6-diphenylhexan-1-one
SMILESCOc1ccc(/C=C/CN2CCN(C(=O)CCCCC(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C32H38N2O2/c1-36-30-20-18-27(19-21-30)11-10-22-33-23-25-34(26-24-33)32(35)17-9-8-16-31(28-12-4-2-5-13-28)29-14-6-3-7-15-29/h2-7,10-15,18-21,31H,8-9,16-17,22-26H2,1H3/b11-10+
InChIKeyWAGKNCTULDCRRT-ZHACJKMWSA-N
MW482.67 g/mol
LogP6.25
Rot. Bonds11

About 1-[4-[(E)-3-(4-methoxyphenyl)prop-2-enyl]piperazin-1-yl]-6,6-diphenylhexan-1-one

1-[4-[(E)-3-(4-methoxyphenyl)prop-2-enyl]piperazin-1-yl]-6,6-diphenylhexan-1-one (PubChem CID 46880112) has the molecular formula C32H38N2O2 and a molecular weight of 482.67 g/mol. Its IUPAC name is 1-[4-[(E)-3-(4-methoxyphenyl)prop-2-enyl]piperazin-1-yl]-6,6-diphenylhexan-1-one.

Molecular Properties

Compound Name1-[4-[(E)-3-(4-methoxyphenyl)prop-2-enyl]piperazin-1-yl]-6,6-diphenylhexan-1-one
PubChem CID46880112
Molecular FormulaC32H38N2O2
Molecular Weight482.67 g/mol
Exact Mass482.29
IUPAC Name1-[4-[(E)-3-(4-methoxyphenyl)prop-2-enyl]piperazin-1-yl]-6,6-diphenylhexan-1-one
SMILESCOc1ccc(/C=C/CN2CCN(C(=O)CCCCC(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C32H38N2O2/c1-36-30-20-18-27(19-21-30)11-10-22-33-23-25-34(26-24-33)32(35)17-9-8-16-31(28-12-4-2-5-13-28)29-14-6-3-7-15-29/h2-7,10-15,18-21,31H,8-9,16-17,22-26H2,1H3/b11-10+
InChIKeyWAGKNCTULDCRRT-ZHACJKMWSA-N
XLogP6.25
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.67
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(E)-3-(4-methoxyphenyl)prop-2-enyl]piperazin-1-yl]-6,6-diphenylhexan-1-one?
The IUPAC name of 1-[4-[(E)-3-(4-methoxyphenyl)prop-2-enyl]piperazin-1-yl]-6,6-diphenylhexan-1-one (CID 46880112) is 1-[4-[(E)-3-(4-methoxyphenyl)prop-2-enyl]piperazin-1-yl]-6,6-diphenylhexan-1-one.
What is the SMILES notation for 1-[4-[(E)-3-(4-methoxyphenyl)prop-2-enyl]piperazin-1-yl]-6,6-diphenylhexan-1-one?
The canonical SMILES for 1-[4-[(E)-3-(4-methoxyphenyl)prop-2-enyl]piperazin-1-yl]-6,6-diphenylhexan-1-one is COc1ccc(/C=C/CN2CCN(C(=O)CCCCC(c3ccccc3)c3ccccc3)CC2)cc1.
What is the InChIKey of 1-[4-[(E)-3-(4-methoxyphenyl)prop-2-enyl]piperazin-1-yl]-6,6-diphenylhexan-1-one?
The InChIKey is WAGKNCTULDCRRT-ZHACJKMWSA-N. The full InChI is InChI=1S/C32H38N2O2/c1-36-30-20-18-27(19-21-30)11-10-22-33-23-25-34(26-24-33)32(35)17-9-8-16-31(28-12-4-2-5-13-28)29-14-6-3-7-15-29/h2-7,10-15,18-21,31H,8-9,16-17,22-26H2,1H3/b11-10+.
What are the key properties of 1-[4-[(E)-3-(4-methoxyphenyl)prop-2-enyl]piperazin-1-yl]-6,6-diphenylhexan-1-one?
1-[4-[(E)-3-(4-methoxyphenyl)prop-2-enyl]piperazin-1-yl]-6,6-diphenylhexan-1-one has a molecular weight of 482.67 g/mol, XLogP of 6.25, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(E)-3-(4-methoxyphenyl)prop-2-enyl]piperazin-1-yl]-6,6-diphenylhexan-1-one is sourced from PubChem (CID 46880112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).