1-(4-methylphenyl)-3-[4-[3-(4-methylphenyl)-3-oxo-2-phenylpropyl]piperazin-1-yl]-2-phenylpropan-1-one

C36H38N2O2 — CID 71344000

IUPAC1-(4-methylphenyl)-3-[4-[3-(4-methylphenyl)-3-oxo-2-phenylpropyl]piperazin-1-yl]-2-phenylpropan-1-one
SMILESCc1ccc(C(=O)C(CN2CCN(CC(C(=O)c3ccc(C)cc3)c3ccccc3)CC2)c2ccccc2)cc1
InChIInChI=1S/C36H38N2O2/c1-27-13-17-31(18-14-27)35(39)33(29-9-5-3-6-10-29)25-37-21-23-38(24-22-37)26-34(30-11-7-4-8-12-30)36(40)32-19-15-28(2)16-20-32/h3-20,33-34H,21-26H2,1-2H3
InChIKeyCKTPIFUXQVMMGP-UHFFFAOYSA-N
MW530.71 g/mol
LogP6.55
Rot. Bonds10

About 1-(4-methylphenyl)-3-[4-[3-(4-methylphenyl)-3-oxo-2-phenylpropyl]piperazin-1-yl]-2-phenylpropan-1-one

1-(4-methylphenyl)-3-[4-[3-(4-methylphenyl)-3-oxo-2-phenylpropyl]piperazin-1-yl]-2-phenylpropan-1-one (PubChem CID 71344000) has the molecular formula C36H38N2O2 and a molecular weight of 530.71 g/mol. Its IUPAC name is 1-(4-methylphenyl)-3-[4-[3-(4-methylphenyl)-3-oxo-2-phenylpropyl]piperazin-1-yl]-2-phenylpropan-1-one.

Molecular Properties

Compound Name1-(4-methylphenyl)-3-[4-[3-(4-methylphenyl)-3-oxo-2-phenylpropyl]piperazin-1-yl]-2-phenylpropan-1-one
PubChem CID71344000
Molecular FormulaC36H38N2O2
Molecular Weight530.71 g/mol
Exact Mass530.29
IUPAC Name1-(4-methylphenyl)-3-[4-[3-(4-methylphenyl)-3-oxo-2-phenylpropyl]piperazin-1-yl]-2-phenylpropan-1-one
SMILESCc1ccc(C(=O)C(CN2CCN(CC(C(=O)c3ccc(C)cc3)c3ccccc3)CC2)c2ccccc2)cc1
InChIInChI=1S/C36H38N2O2/c1-27-13-17-31(18-14-27)35(39)33(29-9-5-3-6-10-29)25-37-21-23-38(24-22-37)26-34(30-11-7-4-8-12-30)36(40)32-19-15-28(2)16-20-32/h3-20,33-34H,21-26H2,1-2H3
InChIKeyCKTPIFUXQVMMGP-UHFFFAOYSA-N
XLogP6.55
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.71
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1,2-diphenyl-3-pyrrolidin-1-ylpropan-1-one chloride
CID 53347376
1,2-diphenyl-3-thiomorpholin-4-ylpropan-1-one
CID 117066200
3-(4-benzylpiperazin-1-yl)-2-methyl-1-(4-methylphenyl)propan-1-one
CID 12952312
2-phenyl-1-(4-propoxyphenyl)-3-pyrrolidin-1-ylpropan-1-one
CID 4209385
(2S)-2-methyl-3-[4-[(2R)-2-methyl-3-oxo-3-phenylpropyl]piperazin-1-yl]-1-phenylpropan-1-one
CID 92774232
1-(4-ethoxyphenyl)-3-morpholin-4-yl-2-phenylpropan-1-one chloride
CID 53347221
1-(4-methylphenyl)-2-[4-(1-phenylethyl)piperazin-1-yl]ethanone
CID 69203034
2-(4-methylphenyl)-1-phenylpentan-1-one
CID 134967757
2-phenyl-3-pyrrolidin-1-ylpropanoic acid;hydrochloride
CID 119031136
3-[4-(2-hydroxyethyl)piperazin-1-yl]-2-phenylpropanoic acid
CID 64565025
2-phenyl-3-(4-phenylpiperazin-1-yl)propanoic acid
CID 19433570
(Z)-but-2-enedioic acid;(2S)-2-methyl-1-(4-methylphenyl)-3-piperidin-1-ylpropan-1-one
CID 56960042

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-3-[4-[3-(4-methylphenyl)-3-oxo-2-phenylpropyl]piperazin-1-yl]-2-phenylpropan-1-one?
The IUPAC name of 1-(4-methylphenyl)-3-[4-[3-(4-methylphenyl)-3-oxo-2-phenylpropyl]piperazin-1-yl]-2-phenylpropan-1-one (CID 71344000) is 1-(4-methylphenyl)-3-[4-[3-(4-methylphenyl)-3-oxo-2-phenylpropyl]piperazin-1-yl]-2-phenylpropan-1-one.
What is the SMILES notation for 1-(4-methylphenyl)-3-[4-[3-(4-methylphenyl)-3-oxo-2-phenylpropyl]piperazin-1-yl]-2-phenylpropan-1-one?
The canonical SMILES for 1-(4-methylphenyl)-3-[4-[3-(4-methylphenyl)-3-oxo-2-phenylpropyl]piperazin-1-yl]-2-phenylpropan-1-one is Cc1ccc(C(=O)C(CN2CCN(CC(C(=O)c3ccc(C)cc3)c3ccccc3)CC2)c2ccccc2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-3-[4-[3-(4-methylphenyl)-3-oxo-2-phenylpropyl]piperazin-1-yl]-2-phenylpropan-1-one?
The InChIKey is CKTPIFUXQVMMGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N2O2/c1-27-13-17-31(18-14-27)35(39)33(29-9-5-3-6-10-29)25-37-21-23-38(24-22-37)26-34(30-11-7-4-8-12-30)36(40)32-19-15-28(2)16-20-32/h3-20,33-34H,21-26H2,1-2H3.
What are the key properties of 1-(4-methylphenyl)-3-[4-[3-(4-methylphenyl)-3-oxo-2-phenylpropyl]piperazin-1-yl]-2-phenylpropan-1-one?
1-(4-methylphenyl)-3-[4-[3-(4-methylphenyl)-3-oxo-2-phenylpropyl]piperazin-1-yl]-2-phenylpropan-1-one has a molecular weight of 530.71 g/mol, XLogP of 6.55, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-3-[4-[3-(4-methylphenyl)-3-oxo-2-phenylpropyl]piperazin-1-yl]-2-phenylpropan-1-one is sourced from PubChem (CID 71344000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).