1-[4-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]ethanone

C15H22N2O — CID 123780997

IUPAC1-[4-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(Cc2ccc(C)c(C)c2)CC1
InChIInChI=1S/C15H22N2O/c1-12-4-5-15(10-13(12)2)11-16-6-8-17(9-7-16)14(3)18/h4-5,10H,6-9,11H2,1-3H3
InChIKeyNVLBQZHSLFMYBL-UHFFFAOYSA-N
MW246.35 g/mol
LogP1.97
Rot. Bonds2

About 1-[4-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]ethanone

1-[4-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]ethanone (PubChem CID 123780997) has the molecular formula C15H22N2O and a molecular weight of 246.35 g/mol. Its IUPAC name is 1-[4-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]ethanone
PubChem CID123780997
Molecular FormulaC15H22N2O
Molecular Weight246.35 g/mol
Exact Mass246.17
IUPAC Name1-[4-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(Cc2ccc(C)c(C)c2)CC1
InChIInChI=1S/C15H22N2O/c1-12-4-5-15(10-13(12)2)11-16-6-8-17(9-7-16)14(3)18/h4-5,10H,6-9,11H2,1-3H3
InChIKeyNVLBQZHSLFMYBL-UHFFFAOYSA-N
XLogP1.97
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3,4-dimethylphenyl)methyl]-4-methylpiperazine
CID 71214328
1-[4-[[4-(chloromethyl)phenyl]methyl]piperazin-1-yl]ethanone
CID 175453209
1-[4-[(6-hydroxynaphthalen-2-yl)methyl]piperazin-1-yl]ethanone
CID 123847474
1-[(3,4-dimethylphenyl)methyl]piperidine;ethane
CID 176955142
(E)-3-(4-bromophenyl)-1-[4-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 122434893
1-[4-[[3-(aminomethyl)-4-methoxyphenyl]methyl]piperazin-1-yl]ethanone
CID 65340739
1-[(3,4-dimethylphenyl)methyl]-4-methylpiperidin-4-ol
CID 81116386
1-[4-[[4-(dimethylamino)phenyl]methyl]piperazin-1-yl]ethanone
CID 30981259
1-[4-[(3-chloro-4-methylphenyl)methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 129255637
2-amino-1-[4-[(4-fluoro-3-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 82486701
1-[4-[[5-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl]piperazin-1-yl]ethanone
CID 74229930
1-[4-[[4-(aminomethyl)phenyl]methyl]-1,4-diazepan-1-yl]ethanone
CID 55004248

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]ethanone (CID 123780997) is 1-[4-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(Cc2ccc(C)c(C)c2)CC1.
What is the InChIKey of 1-[4-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]ethanone?
The InChIKey is NVLBQZHSLFMYBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O/c1-12-4-5-15(10-13(12)2)11-16-6-8-17(9-7-16)14(3)18/h4-5,10H,6-9,11H2,1-3H3.
What are the key properties of 1-[4-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]ethanone?
1-[4-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]ethanone has a molecular weight of 246.35 g/mol, XLogP of 1.97, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 123780997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).