2-(3,4-dimethoxyphenyl)-1-[(2S)-2-methylpiperazin-1-yl]ethanone

C15H22N2O3 — CID 82705101

IUPAC2-(3,4-dimethoxyphenyl)-1-[(2S)-2-methylpiperazin-1-yl]ethanone
SMILESCOc1ccc(CC(=O)N2CCNC[C@@H]2C)cc1OC
InChIInChI=1S/C15H22N2O3/c1-11-10-16-6-7-17(11)15(18)9-12-4-5-13(19-2)14(8-12)20-3/h4-5,8,11,16H,6-7,9-10H2,1-3H3/t11-/m0/s1
InChIKeyCDUGGGOJKJZMGT-NSHDSACASA-N
MW278.35 g/mol
LogP1.07
Rot. Bonds4

About 2-(3,4-dimethoxyphenyl)-1-[(2S)-2-methylpiperazin-1-yl]ethanone

2-(3,4-dimethoxyphenyl)-1-[(2S)-2-methylpiperazin-1-yl]ethanone (PubChem CID 82705101) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-1-[(2S)-2-methylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-1-[(2S)-2-methylpiperazin-1-yl]ethanone
PubChem CID82705101
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name2-(3,4-dimethoxyphenyl)-1-[(2S)-2-methylpiperazin-1-yl]ethanone
SMILESCOc1ccc(CC(=O)N2CCNC[C@@H]2C)cc1OC
InChIInChI=1S/C15H22N2O3/c1-11-10-16-6-7-17(11)15(18)9-12-4-5-13(19-2)14(8-12)20-3/h4-5,8,11,16H,6-7,9-10H2,1-3H3/t11-/m0/s1
InChIKeyCDUGGGOJKJZMGT-NSHDSACASA-N
XLogP1.07
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,4-dimethoxyphenyl)-1-[4-[2-(3,4-dimethoxyphenyl)acetyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 4048681
2-(3,4-dimethoxyphenyl)-1-(2-methylpiperidin-1-yl)ethanone
CID 4167532
2-(5-acetyl-2-methoxyphenyl)-1-(2-methylpiperazin-1-yl)ethanone
CID 119469990
1-[2-(3-chlorophenyl)piperazin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone
CID 120802446
2-(4-chlorophenyl)-1-(2-methylpiperazin-1-yl)ethanone;hydrochloride
CID 119473269
2-(4-methoxyphenyl)-1-(2-methyl-1,4-diazepan-1-yl)ethanone
CID 82246398
2-(2-methoxyphenoxy)-1-(2-methylpiperazin-1-yl)ethanone;hydrochloride
CID 119469956
2-[4-(difluoromethoxy)phenyl]-1-(2-methylpiperazin-1-yl)ethanone
CID 119471466
2-(3,4-dimethoxyphenyl)-1-(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 110750150
1-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]-2-(3,4-dimethoxyphenyl)ethanone
CID 120810489
3-(3,4-dimethoxyphenyl)-1-[2-(4-ethylphenyl)piperazin-1-yl]propan-1-one
CID 120741469
3-(4-methylphenyl)-1-[(2S)-2-methylpiperazin-1-yl]propan-1-one
CID 82705117

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-1-[(2S)-2-methylpiperazin-1-yl]ethanone?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-1-[(2S)-2-methylpiperazin-1-yl]ethanone (CID 82705101) is 2-(3,4-dimethoxyphenyl)-1-[(2S)-2-methylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-1-[(2S)-2-methylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-1-[(2S)-2-methylpiperazin-1-yl]ethanone is COc1ccc(CC(=O)N2CCNC[C@@H]2C)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-1-[(2S)-2-methylpiperazin-1-yl]ethanone?
The InChIKey is CDUGGGOJKJZMGT-NSHDSACASA-N. The full InChI is InChI=1S/C15H22N2O3/c1-11-10-16-6-7-17(11)15(18)9-12-4-5-13(19-2)14(8-12)20-3/h4-5,8,11,16H,6-7,9-10H2,1-3H3/t11-/m0/s1.
What are the key properties of 2-(3,4-dimethoxyphenyl)-1-[(2S)-2-methylpiperazin-1-yl]ethanone?
2-(3,4-dimethoxyphenyl)-1-[(2S)-2-methylpiperazin-1-yl]ethanone has a molecular weight of 278.35 g/mol, XLogP of 1.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-1-[(2S)-2-methylpiperazin-1-yl]ethanone is sourced from PubChem (CID 82705101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).