1-[(3S)-3-methylpiperazin-1-yl]-2-(6-methyl-3-pyridinyl)ethanone

C13H19N3O — CID 125134639

IUPAC1-[(3S)-3-methylpiperazin-1-yl]-2-(6-methyl-3-pyridinyl)ethanone
SMILESCc1ccc(CC(=O)N2CCN[C@@H](C)C2)cn1
InChIInChI=1S/C13H19N3O/c1-10-3-4-12(8-15-10)7-13(17)16-6-5-14-11(2)9-16/h3-4,8,11,14H,5-7,9H2,1-2H3/t11-/m0/s1
InChIKeyDKXZADDKCIFYSG-NSHDSACASA-N
MW233.31 g/mol
LogP0.75
Rot. Bonds2

About 1-[(3S)-3-methylpiperazin-1-yl]-2-(6-methyl-3-pyridinyl)ethanone

1-[(3S)-3-methylpiperazin-1-yl]-2-(6-methyl-3-pyridinyl)ethanone (PubChem CID 125134639) has the molecular formula C13H19N3O and a molecular weight of 233.31 g/mol. Its IUPAC name is 1-[(3S)-3-methylpiperazin-1-yl]-2-(6-methyl-3-pyridinyl)ethanone.

Molecular Properties

Compound Name1-[(3S)-3-methylpiperazin-1-yl]-2-(6-methyl-3-pyridinyl)ethanone
PubChem CID125134639
Molecular FormulaC13H19N3O
Molecular Weight233.31 g/mol
Exact Mass233.15
IUPAC Name1-[(3S)-3-methylpiperazin-1-yl]-2-(6-methyl-3-pyridinyl)ethanone
SMILESCc1ccc(CC(=O)N2CCN[C@@H](C)C2)cn1
InChIInChI=1S/C13H19N3O/c1-10-3-4-12(8-15-10)7-13(17)16-6-5-14-11(2)9-16/h3-4,8,11,14H,5-7,9H2,1-2H3/t11-/m0/s1
InChIKeyDKXZADDKCIFYSG-NSHDSACASA-N
XLogP0.75
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-aminophenyl)-1-(3-methylpiperazin-1-yl)ethanone
CID 122080587
2-(4-chlorophenyl)-1-[(3R)-3-methylpiperazin-1-yl]ethanone
CID 81428539
2-(4-methoxyphenyl)-1-(3-methylpiperazin-1-yl)ethanone;hydrochloride
CID 119577033
1-[(3R)-3-methylpiperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 81426431
1-[(3R)-3-methylpiperazin-1-yl]-2-thiophen-3-ylethanone
CID 81427853
2-(2-hydroxyphenyl)-1-[(3S)-3-methylpiperazin-1-yl]ethanone
CID 81427817
2-(3,5-difluorophenyl)-1-[(3S)-3-methylpiperazin-1-yl]ethanone;hydrochloride
CID 176516377
3-(4-methylphenyl)-1-[(3S)-3-methylpiperazin-1-yl]propan-1-one
CID 81426214
2-(3-bromo-4-methoxyphenyl)-1-(3-methylpiperazin-1-yl)ethanone
CID 84607778
2-(2-chlorophenyl)-1-(3-methylpiperazin-1-yl)ethanone
CID 65449559
2-(3,5-dimethylpyrazol-1-yl)-1-(3-methylpiperazin-1-yl)ethanone
CID 65418529
2-(6-methyl-3-pyridinyl)-1-[(2R)-2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]ethanone
CID 97006454

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-methylpiperazin-1-yl]-2-(6-methyl-3-pyridinyl)ethanone?
The IUPAC name of 1-[(3S)-3-methylpiperazin-1-yl]-2-(6-methyl-3-pyridinyl)ethanone (CID 125134639) is 1-[(3S)-3-methylpiperazin-1-yl]-2-(6-methyl-3-pyridinyl)ethanone.
What is the SMILES notation for 1-[(3S)-3-methylpiperazin-1-yl]-2-(6-methyl-3-pyridinyl)ethanone?
The canonical SMILES for 1-[(3S)-3-methylpiperazin-1-yl]-2-(6-methyl-3-pyridinyl)ethanone is Cc1ccc(CC(=O)N2CCN[C@@H](C)C2)cn1.
What is the InChIKey of 1-[(3S)-3-methylpiperazin-1-yl]-2-(6-methyl-3-pyridinyl)ethanone?
The InChIKey is DKXZADDKCIFYSG-NSHDSACASA-N. The full InChI is InChI=1S/C13H19N3O/c1-10-3-4-12(8-15-10)7-13(17)16-6-5-14-11(2)9-16/h3-4,8,11,14H,5-7,9H2,1-2H3/t11-/m0/s1.
What are the key properties of 1-[(3S)-3-methylpiperazin-1-yl]-2-(6-methyl-3-pyridinyl)ethanone?
1-[(3S)-3-methylpiperazin-1-yl]-2-(6-methyl-3-pyridinyl)ethanone has a molecular weight of 233.31 g/mol, XLogP of 0.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-methylpiperazin-1-yl]-2-(6-methyl-3-pyridinyl)ethanone is sourced from PubChem (CID 125134639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).