1-(3,4-dimethylphenyl)-2-(3,3,4-trimethylpiperazin-1-yl)ethanone

C17H26N2O — CID 63635500

IUPAC1-(3,4-dimethylphenyl)-2-(3,3,4-trimethylpiperazin-1-yl)ethanone
SMILESCc1ccc(C(=O)CN2CCN(C)C(C)(C)C2)cc1C
InChIInChI=1S/C17H26N2O/c1-13-6-7-15(10-14(13)2)16(20)11-19-9-8-18(5)17(3,4)12-19/h6-7,10H,8-9,11-12H2,1-5H3
InChIKeyJQMKDLYDTVOLHR-UHFFFAOYSA-N
MW274.41 g/mol
LogP2.51
Rot. Bonds3

About 1-(3,4-dimethylphenyl)-2-(3,3,4-trimethylpiperazin-1-yl)ethanone

1-(3,4-dimethylphenyl)-2-(3,3,4-trimethylpiperazin-1-yl)ethanone (PubChem CID 63635500) has the molecular formula C17H26N2O and a molecular weight of 274.41 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-2-(3,3,4-trimethylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-2-(3,3,4-trimethylpiperazin-1-yl)ethanone
PubChem CID63635500
Molecular FormulaC17H26N2O
Molecular Weight274.41 g/mol
Exact Mass274.20
IUPAC Name1-(3,4-dimethylphenyl)-2-(3,3,4-trimethylpiperazin-1-yl)ethanone
SMILESCc1ccc(C(=O)CN2CCN(C)C(C)(C)C2)cc1C
InChIInChI=1S/C17H26N2O/c1-13-6-7-15(10-14(13)2)16(20)11-19-9-8-18(5)17(3,4)12-19/h6-7,10H,8-9,11-12H2,1-5H3
InChIKeyJQMKDLYDTVOLHR-UHFFFAOYSA-N
XLogP2.51
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,4-difluorophenyl)-2-(3,3,4-trimethylpiperazin-1-yl)ethanone
CID 63634971
1-(3-bromo-4-methoxyphenyl)-2-(3,3,4-trimethylpiperazin-1-yl)ethanone
CID 63634797
1-(1,3-benzodioxol-5-yl)-2-(3,3,4-trimethylpiperazin-1-yl)ethanone
CID 63635151
1-(4-methoxyphenyl)-2-(3,3,4-trimethylpiperazin-1-yl)ethanone
CID 63633759
3-methyl-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]benzoic acid
CID 114485540
1-(2-methoxy-4-methylphenyl)-2-(3,3,4-trimethylpiperazin-1-yl)ethanone
CID 63634972
1-(3,4-dimethylphenyl)-2-(3,4-dimethylpiperazin-1-yl)ethanone
CID 63610782
1-(4-methylphenyl)-3-(3,3,4-trimethylpiperazin-1-yl)propan-1-one
CID 63634955
1-(5-fluoro-2-hydroxyphenyl)-2-(3,3,4-trimethylpiperazin-1-yl)ethanone
CID 63634102
2-methyl-5-[2-(4-methylpiperazin-1-yl)acetyl]benzoic acid
CID 82052175
2-(3-aminopyrrolidin-1-yl)-1-(3,4-dimethylphenyl)ethanone
CID 56828796
1-[2-(3,4-dimethylphenyl)-2-oxoethyl]-1,4-diazepan-5-one
CID 63003974

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-2-(3,3,4-trimethylpiperazin-1-yl)ethanone?
The IUPAC name of 1-(3,4-dimethylphenyl)-2-(3,3,4-trimethylpiperazin-1-yl)ethanone (CID 63635500) is 1-(3,4-dimethylphenyl)-2-(3,3,4-trimethylpiperazin-1-yl)ethanone.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-2-(3,3,4-trimethylpiperazin-1-yl)ethanone?
The canonical SMILES for 1-(3,4-dimethylphenyl)-2-(3,3,4-trimethylpiperazin-1-yl)ethanone is Cc1ccc(C(=O)CN2CCN(C)C(C)(C)C2)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)-2-(3,3,4-trimethylpiperazin-1-yl)ethanone?
The InChIKey is JQMKDLYDTVOLHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O/c1-13-6-7-15(10-14(13)2)16(20)11-19-9-8-18(5)17(3,4)12-19/h6-7,10H,8-9,11-12H2,1-5H3.
What are the key properties of 1-(3,4-dimethylphenyl)-2-(3,3,4-trimethylpiperazin-1-yl)ethanone?
1-(3,4-dimethylphenyl)-2-(3,3,4-trimethylpiperazin-1-yl)ethanone has a molecular weight of 274.41 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-2-(3,3,4-trimethylpiperazin-1-yl)ethanone is sourced from PubChem (CID 63635500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).