1-[4-[(2,4-dimethylphenyl)-phenylmethyl]piperazin-1-yl]-3,3-diphenylpropan-1-one

C34H36N2O — CID 10051194

IUPAC1-[4-[(2,4-dimethylphenyl)-phenylmethyl]piperazin-1-yl]-3,3-diphenylpropan-1-one
SMILESCc1ccc(C(c2ccccc2)N2CCN(C(=O)CC(c3ccccc3)c3ccccc3)CC2)c(C)c1
InChIInChI=1S/C34H36N2O/c1-26-18-19-31(27(2)24-26)34(30-16-10-5-11-17-30)36-22-20-35(21-23-36)33(37)25-32(28-12-6-3-7-13-28)29-14-8-4-9-15-29/h3-19,24,32,34H,20-23,25H2,1-2H3
InChIKeyPSEHTODILBVIHC-UHFFFAOYSA-N
MW488.68 g/mol
LogP6.76
Rot. Bonds7

About 1-[4-[(2,4-dimethylphenyl)-phenylmethyl]piperazin-1-yl]-3,3-diphenylpropan-1-one

1-[4-[(2,4-dimethylphenyl)-phenylmethyl]piperazin-1-yl]-3,3-diphenylpropan-1-one (PubChem CID 10051194) has the molecular formula C34H36N2O and a molecular weight of 488.68 g/mol. Its IUPAC name is 1-[4-[(2,4-dimethylphenyl)-phenylmethyl]piperazin-1-yl]-3,3-diphenylpropan-1-one.

Molecular Properties

Compound Name1-[4-[(2,4-dimethylphenyl)-phenylmethyl]piperazin-1-yl]-3,3-diphenylpropan-1-one
PubChem CID10051194
Molecular FormulaC34H36N2O
Molecular Weight488.68 g/mol
Exact Mass488.28
IUPAC Name1-[4-[(2,4-dimethylphenyl)-phenylmethyl]piperazin-1-yl]-3,3-diphenylpropan-1-one
SMILESCc1ccc(C(c2ccccc2)N2CCN(C(=O)CC(c3ccccc3)c3ccccc3)CC2)c(C)c1
InChIInChI=1S/C34H36N2O/c1-26-18-19-31(27(2)24-26)34(30-16-10-5-11-17-30)36-22-20-35(21-23-36)33(37)25-32(28-12-6-3-7-13-28)29-14-8-4-9-15-29/h3-19,24,32,34H,20-23,25H2,1-2H3
InChIKeyPSEHTODILBVIHC-UHFFFAOYSA-N
XLogP6.76
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.68
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2,4-dimethylphenyl)-phenylmethyl]piperazin-1-yl]-3,3-diphenylpropan-1-one?
The IUPAC name of 1-[4-[(2,4-dimethylphenyl)-phenylmethyl]piperazin-1-yl]-3,3-diphenylpropan-1-one (CID 10051194) is 1-[4-[(2,4-dimethylphenyl)-phenylmethyl]piperazin-1-yl]-3,3-diphenylpropan-1-one.
What is the SMILES notation for 1-[4-[(2,4-dimethylphenyl)-phenylmethyl]piperazin-1-yl]-3,3-diphenylpropan-1-one?
The canonical SMILES for 1-[4-[(2,4-dimethylphenyl)-phenylmethyl]piperazin-1-yl]-3,3-diphenylpropan-1-one is Cc1ccc(C(c2ccccc2)N2CCN(C(=O)CC(c3ccccc3)c3ccccc3)CC2)c(C)c1.
What is the InChIKey of 1-[4-[(2,4-dimethylphenyl)-phenylmethyl]piperazin-1-yl]-3,3-diphenylpropan-1-one?
The InChIKey is PSEHTODILBVIHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N2O/c1-26-18-19-31(27(2)24-26)34(30-16-10-5-11-17-30)36-22-20-35(21-23-36)33(37)25-32(28-12-6-3-7-13-28)29-14-8-4-9-15-29/h3-19,24,32,34H,20-23,25H2,1-2H3.
What are the key properties of 1-[4-[(2,4-dimethylphenyl)-phenylmethyl]piperazin-1-yl]-3,3-diphenylpropan-1-one?
1-[4-[(2,4-dimethylphenyl)-phenylmethyl]piperazin-1-yl]-3,3-diphenylpropan-1-one has a molecular weight of 488.68 g/mol, XLogP of 6.76, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2,4-dimethylphenyl)-phenylmethyl]piperazin-1-yl]-3,3-diphenylpropan-1-one is sourced from PubChem (CID 10051194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).