3-(4-benzylpiperazin-1-yl)-2-methyl-1-(4-methylphenyl)propan-1-one

C22H28N2O — CID 12952312

IUPAC3-(4-benzylpiperazin-1-yl)-2-methyl-1-(4-methylphenyl)propan-1-one
SMILESCc1ccc(C(=O)C(C)CN2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C22H28N2O/c1-18-8-10-21(11-9-18)22(25)19(2)16-23-12-14-24(15-13-23)17-20-6-4-3-5-7-20/h3-11,19H,12-17H2,1-2H3
InChIKeySOHKDGHEDOCROO-UHFFFAOYSA-N
MW336.48 g/mol
LogP3.63
Rot. Bonds6

About 3-(4-benzylpiperazin-1-yl)-2-methyl-1-(4-methylphenyl)propan-1-one

3-(4-benzylpiperazin-1-yl)-2-methyl-1-(4-methylphenyl)propan-1-one (PubChem CID 12952312) has the molecular formula C22H28N2O and a molecular weight of 336.48 g/mol. Its IUPAC name is 3-(4-benzylpiperazin-1-yl)-2-methyl-1-(4-methylphenyl)propan-1-one.

Molecular Properties

Compound Name3-(4-benzylpiperazin-1-yl)-2-methyl-1-(4-methylphenyl)propan-1-one
PubChem CID12952312
Molecular FormulaC22H28N2O
Molecular Weight336.48 g/mol
Exact Mass336.22
IUPAC Name3-(4-benzylpiperazin-1-yl)-2-methyl-1-(4-methylphenyl)propan-1-one
SMILESCc1ccc(C(=O)C(C)CN2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C22H28N2O/c1-18-8-10-21(11-9-18)22(25)19(2)16-23-12-14-24(15-13-23)17-20-6-4-3-5-7-20/h3-11,19H,12-17H2,1-2H3
InChIKeySOHKDGHEDOCROO-UHFFFAOYSA-N
XLogP3.63
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-methyl-3-[4-[(2R)-2-methyl-3-oxo-3-phenylpropyl]piperazin-1-yl]-1-phenylpropan-1-one
CID 92774232
2-methyl-3-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]propanoic acid
CID 82323010
1-(4-methylphenyl)-3-[4-[3-(4-methylphenyl)-3-oxo-2-phenylpropyl]piperazin-1-yl]-2-phenylpropan-1-one
CID 71344000
(Z)-but-2-enedioic acid;(2S)-2-methyl-1-(4-methylphenyl)-3-piperidin-1-ylpropan-1-one
CID 56960042
3-(azepan-1-yl)-2-methyl-1-phenylpropan-1-one
CID 2848399
3-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-1-phenylpropan-1-one
CID 62613125
3-(4-tert-butylpiperazin-1-yl)-2-methyl-1-phenylpropan-1-one
CID 62613502
(4-benzyl-1,4-diazepan-1-yl)-(4-methylphenyl)methanone
CID 23738787
N-[1-(4-benzylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 4801675
4-[(4-benzylpiperazin-1-yl)methyl]-N-[(Z)-1-(4-methylphenyl)ethylideneamino]benzamide
CID 92662299
2-methyl-3-(4-methylpiperidin-1-yl)-1-phenylpropan-1-one
CID 3599580
1-(4-benzylpiperazin-1-yl)-3-methylbutan-2-amine
CID 43199540

Frequently Asked Questions

What is the IUPAC name of 3-(4-benzylpiperazin-1-yl)-2-methyl-1-(4-methylphenyl)propan-1-one?
The IUPAC name of 3-(4-benzylpiperazin-1-yl)-2-methyl-1-(4-methylphenyl)propan-1-one (CID 12952312) is 3-(4-benzylpiperazin-1-yl)-2-methyl-1-(4-methylphenyl)propan-1-one.
What is the SMILES notation for 3-(4-benzylpiperazin-1-yl)-2-methyl-1-(4-methylphenyl)propan-1-one?
The canonical SMILES for 3-(4-benzylpiperazin-1-yl)-2-methyl-1-(4-methylphenyl)propan-1-one is Cc1ccc(C(=O)C(C)CN2CCN(Cc3ccccc3)CC2)cc1.
What is the InChIKey of 3-(4-benzylpiperazin-1-yl)-2-methyl-1-(4-methylphenyl)propan-1-one?
The InChIKey is SOHKDGHEDOCROO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O/c1-18-8-10-21(11-9-18)22(25)19(2)16-23-12-14-24(15-13-23)17-20-6-4-3-5-7-20/h3-11,19H,12-17H2,1-2H3.
What are the key properties of 3-(4-benzylpiperazin-1-yl)-2-methyl-1-(4-methylphenyl)propan-1-one?
3-(4-benzylpiperazin-1-yl)-2-methyl-1-(4-methylphenyl)propan-1-one has a molecular weight of 336.48 g/mol, XLogP of 3.63, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzylpiperazin-1-yl)-2-methyl-1-(4-methylphenyl)propan-1-one is sourced from PubChem (CID 12952312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).