1-[4-[(3-methoxy-5-methylphenyl)-phenylmethyl]piperazin-1-yl]-3,3-diphenylpropan-1-one

C34H36N2O2 — CID 67593442

IUPAC1-[4-[(3-methoxy-5-methylphenyl)-phenylmethyl]piperazin-1-yl]-3,3-diphenylpropan-1-one
SMILESCOc1cc(C)cc(C(c2ccccc2)N2CCN(C(=O)CC(c3ccccc3)c3ccccc3)CC2)c1
InChIInChI=1S/C34H36N2O2/c1-26-22-30(24-31(23-26)38-2)34(29-16-10-5-11-17-29)36-20-18-35(19-21-36)33(37)25-32(27-12-6-3-7-13-27)28-14-8-4-9-15-28/h3-17,22-24,32,34H,18-21,25H2,1-2H3
InChIKeyYRLUGCXORBQQEC-UHFFFAOYSA-N
MW504.67 g/mol
LogP6.46
Rot. Bonds8

About 1-[4-[(3-methoxy-5-methylphenyl)-phenylmethyl]piperazin-1-yl]-3,3-diphenylpropan-1-one

1-[4-[(3-methoxy-5-methylphenyl)-phenylmethyl]piperazin-1-yl]-3,3-diphenylpropan-1-one (PubChem CID 67593442) has the molecular formula C34H36N2O2 and a molecular weight of 504.67 g/mol. Its IUPAC name is 1-[4-[(3-methoxy-5-methylphenyl)-phenylmethyl]piperazin-1-yl]-3,3-diphenylpropan-1-one.

Molecular Properties

Compound Name1-[4-[(3-methoxy-5-methylphenyl)-phenylmethyl]piperazin-1-yl]-3,3-diphenylpropan-1-one
PubChem CID67593442
Molecular FormulaC34H36N2O2
Molecular Weight504.67 g/mol
Exact Mass504.28
IUPAC Name1-[4-[(3-methoxy-5-methylphenyl)-phenylmethyl]piperazin-1-yl]-3,3-diphenylpropan-1-one
SMILESCOc1cc(C)cc(C(c2ccccc2)N2CCN(C(=O)CC(c3ccccc3)c3ccccc3)CC2)c1
InChIInChI=1S/C34H36N2O2/c1-26-22-30(24-31(23-26)38-2)34(29-16-10-5-11-17-29)36-20-18-35(19-21-36)33(37)25-32(27-12-6-3-7-13-27)28-14-8-4-9-15-28/h3-17,22-24,32,34H,18-21,25H2,1-2H3
InChIKeyYRLUGCXORBQQEC-UHFFFAOYSA-N
XLogP6.46
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.67
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[4-[(3-methoxy-5-methylphenyl)-phenylmethyl]piperazin-1-yl]-3,3-diphenylpropan-1-one with MolForge

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Related Compounds

1-(4-benzhydrylpiperazin-1-yl)-3,3-diphenylpropan-1-one;hydrochloride
CID 119057587
1-[4-[(4-hydroxyphenyl)-phenylmethyl]piperazin-1-yl]-3,3-diphenylpropan-1-one
CID 69378792
1-(4-benzhydrylpiperazin-1-yl)-2-(4-methylphenoxy)ethanone
CID 2893693
1-[4-[(2-chlorophenyl)-phenylmethyl]piperazin-1-yl]-3,3-diphenylpropan-1-one
CID 10005964
1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-3,3-diphenylpropan-1-one
CID 55919041
1-(4-benzhydrylpiperazin-1-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 55411668
5-(4-benzhydrylpiperazin-1-yl)-3-methyl-5-oxopentanamide
CID 70074590
1-(4-benzhydrylpiperazin-1-yl)-4,4-diphenylbutan-1-one
CID 11842614
N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-N-(3,5-dimethylphenyl)-2-methoxy-5-methylbenzenesulfonamide
CID 126397919
[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 46100556
3-amino-1-[4-[1-(3-methoxyphenyl)ethyl]piperazin-1-yl]butan-1-one;dihydrochloride
CID 119877620
1-(4-benzhydrylpiperazin-1-yl)-2-(2,4-dimethylphenoxy)ethanone
CID 4945472

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-methoxy-5-methylphenyl)-phenylmethyl]piperazin-1-yl]-3,3-diphenylpropan-1-one?
The IUPAC name of 1-[4-[(3-methoxy-5-methylphenyl)-phenylmethyl]piperazin-1-yl]-3,3-diphenylpropan-1-one (CID 67593442) is 1-[4-[(3-methoxy-5-methylphenyl)-phenylmethyl]piperazin-1-yl]-3,3-diphenylpropan-1-one.
What is the SMILES notation for 1-[4-[(3-methoxy-5-methylphenyl)-phenylmethyl]piperazin-1-yl]-3,3-diphenylpropan-1-one?
The canonical SMILES for 1-[4-[(3-methoxy-5-methylphenyl)-phenylmethyl]piperazin-1-yl]-3,3-diphenylpropan-1-one is COc1cc(C)cc(C(c2ccccc2)N2CCN(C(=O)CC(c3ccccc3)c3ccccc3)CC2)c1.
What is the InChIKey of 1-[4-[(3-methoxy-5-methylphenyl)-phenylmethyl]piperazin-1-yl]-3,3-diphenylpropan-1-one?
The InChIKey is YRLUGCXORBQQEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N2O2/c1-26-22-30(24-31(23-26)38-2)34(29-16-10-5-11-17-29)36-20-18-35(19-21-36)33(37)25-32(27-12-6-3-7-13-27)28-14-8-4-9-15-28/h3-17,22-24,32,34H,18-21,25H2,1-2H3.
What are the key properties of 1-[4-[(3-methoxy-5-methylphenyl)-phenylmethyl]piperazin-1-yl]-3,3-diphenylpropan-1-one?
1-[4-[(3-methoxy-5-methylphenyl)-phenylmethyl]piperazin-1-yl]-3,3-diphenylpropan-1-one has a molecular weight of 504.67 g/mol, XLogP of 6.46, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3-methoxy-5-methylphenyl)-phenylmethyl]piperazin-1-yl]-3,3-diphenylpropan-1-one is sourced from PubChem (CID 67593442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).