1-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-3-phenylpropan-1-one

C22H26N2O2 — CID 48866980

IUPAC1-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-3-phenylpropan-1-one
SMILESCc1ccc(C(=O)N2CCN(C(=O)CCc3ccccc3)CC2)cc1C
InChIInChI=1S/C22H26N2O2/c1-17-8-10-20(16-18(17)2)22(26)24-14-12-23(13-15-24)21(25)11-9-19-6-4-3-5-7-19/h3-8,10,16H,9,11-15H2,1-2H3
InChIKeyPUJCXFTVRQGFOX-UHFFFAOYSA-N
MW350.46 g/mol
LogP3.22
Rot. Bonds4

About 1-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-3-phenylpropan-1-one

1-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-3-phenylpropan-1-one (PubChem CID 48866980) has the molecular formula C22H26N2O2 and a molecular weight of 350.46 g/mol. Its IUPAC name is 1-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-3-phenylpropan-1-one.

Molecular Properties

Compound Name1-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-3-phenylpropan-1-one
PubChem CID48866980
Molecular FormulaC22H26N2O2
Molecular Weight350.46 g/mol
Exact Mass350.20
IUPAC Name1-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-3-phenylpropan-1-one
SMILESCc1ccc(C(=O)N2CCN(C(=O)CCc3ccccc3)CC2)cc1C
InChIInChI=1S/C22H26N2O2/c1-17-8-10-20(16-18(17)2)22(26)24-14-12-23(13-15-24)21(25)11-9-19-6-4-3-5-7-19/h3-8,10,16H,9,11-15H2,1-2H3
InChIKeyPUJCXFTVRQGFOX-UHFFFAOYSA-N
XLogP3.22
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-[2-(3,4-dimethylphenyl)-2-oxoethyl]piperazin-1-yl]-3-phenylpropan-1-one
CID 110366529
1-[4-(3,4-dimethylbenzoyl)-1,4-diazepan-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 60619014
1-[4-(2,3-dimethylquinoxaline-6-carbonyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 48866719
1-[4-(4-tert-butylbenzoyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 108536427
1-(4-benzoylpiperazin-1-yl)-3-(4-methylphenyl)propan-1-one
CID 18121411
1-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 110364923
1-[4-(4-methylsulfanylbenzoyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 110802741
1-[4-(4-methylbenzoyl)piperazin-1-yl]-3-(4-methylphenyl)propan-1-one
CID 39571083
1-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-4-(4-methylphenyl)butane-1,4-dione
CID 108535246
1-[4-(3-methylbenzoyl)piperazin-1-yl]-5-phenylpentan-1-one
CID 110311046
3-(4-methylphenyl)-1-[4-(4-phenylbenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 108544301
1-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one
CID 110798353

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-3-phenylpropan-1-one?
The IUPAC name of 1-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-3-phenylpropan-1-one (CID 48866980) is 1-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-3-phenylpropan-1-one.
What is the SMILES notation for 1-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-3-phenylpropan-1-one?
The canonical SMILES for 1-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-3-phenylpropan-1-one is Cc1ccc(C(=O)N2CCN(C(=O)CCc3ccccc3)CC2)cc1C.
What is the InChIKey of 1-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-3-phenylpropan-1-one?
The InChIKey is PUJCXFTVRQGFOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O2/c1-17-8-10-20(16-18(17)2)22(26)24-14-12-23(13-15-24)21(25)11-9-19-6-4-3-5-7-19/h3-8,10,16H,9,11-15H2,1-2H3.
What are the key properties of 1-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-3-phenylpropan-1-one?
1-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-3-phenylpropan-1-one has a molecular weight of 350.46 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-3-phenylpropan-1-one is sourced from PubChem (CID 48866980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).