(3S)-1-[(2R)-2-methylpiperazin-1-yl]-3-pyridin-4-ylbutan-1-one

C14H21N3O — CID 124570764

IUPAC(3S)-1-[(2R)-2-methylpiperazin-1-yl]-3-pyridin-4-ylbutan-1-one
SMILESC[C@@H]1CNCCN1C(=O)C[C@H](C)c1ccncc1
InChIInChI=1S/C14H21N3O/c1-11(13-3-5-15-6-4-13)9-14(18)17-8-7-16-10-12(17)2/h3-6,11-12,16H,7-10H2,1-2H3/t11-,12+/m0/s1
InChIKeyIABJXTKUVPOELP-NWDGAFQWSA-N
MW247.34 g/mol
LogP1.40
Rot. Bonds3

About (3S)-1-[(2R)-2-methylpiperazin-1-yl]-3-pyridin-4-ylbutan-1-one

(3S)-1-[(2R)-2-methylpiperazin-1-yl]-3-pyridin-4-ylbutan-1-one (PubChem CID 124570764) has the molecular formula C14H21N3O and a molecular weight of 247.34 g/mol. Its IUPAC name is (3S)-1-[(2R)-2-methylpiperazin-1-yl]-3-pyridin-4-ylbutan-1-one.

Molecular Properties

Compound Name(3S)-1-[(2R)-2-methylpiperazin-1-yl]-3-pyridin-4-ylbutan-1-one
PubChem CID124570764
Molecular FormulaC14H21N3O
Molecular Weight247.34 g/mol
Exact Mass247.17
IUPAC Name(3S)-1-[(2R)-2-methylpiperazin-1-yl]-3-pyridin-4-ylbutan-1-one
SMILESC[C@@H]1CNCCN1C(=O)C[C@H](C)c1ccncc1
InChIInChI=1S/C14H21N3O/c1-11(13-3-5-15-6-4-13)9-14(18)17-8-7-16-10-12(17)2/h3-6,11-12,16H,7-10H2,1-2H3/t11-,12+/m0/s1
InChIKeyIABJXTKUVPOELP-NWDGAFQWSA-N
XLogP1.40
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-(2-methoxyphenyl)-1-[(2R)-2-methylpiperazin-1-yl]butan-1-one
CID 124571039
3-amino-1-(2-methylpiperazin-1-yl)butan-1-one
CID 128919979
3,4-dimethyl-1-(2-methylpiperazin-1-yl)pentan-1-one
CID 119473625
1-(3-methylpiperazin-1-yl)-3-pyridin-4-ylbutan-1-one
CID 122147864
3-amino-1-(2-methylpiperazin-1-yl)-3-phenylpropan-1-one;dihydrochloride
CID 122151289
3-(4-fluorophenyl)-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one
CID 120732515
3-phenyl-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one;hydrochloride
CID 120731691
(2R)-1-[(3S)-3-pyridin-4-ylbutanoyl]pyrrolidine-2-carboxylic acid
CID 125149822
(3S)-1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-3-pyridin-4-ylbutan-1-one
CID 125146161
1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-3-phenylbutan-1-one
CID 120880922
(3R)-1-[(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-3-pyridin-4-ylbutan-1-one
CID 124592771
3-(4-ethylphenyl)-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one;hydrochloride
CID 120731922

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2R)-2-methylpiperazin-1-yl]-3-pyridin-4-ylbutan-1-one?
The IUPAC name of (3S)-1-[(2R)-2-methylpiperazin-1-yl]-3-pyridin-4-ylbutan-1-one (CID 124570764) is (3S)-1-[(2R)-2-methylpiperazin-1-yl]-3-pyridin-4-ylbutan-1-one.
What is the SMILES notation for (3S)-1-[(2R)-2-methylpiperazin-1-yl]-3-pyridin-4-ylbutan-1-one?
The canonical SMILES for (3S)-1-[(2R)-2-methylpiperazin-1-yl]-3-pyridin-4-ylbutan-1-one is C[C@@H]1CNCCN1C(=O)C[C@H](C)c1ccncc1.
What is the InChIKey of (3S)-1-[(2R)-2-methylpiperazin-1-yl]-3-pyridin-4-ylbutan-1-one?
The InChIKey is IABJXTKUVPOELP-NWDGAFQWSA-N. The full InChI is InChI=1S/C14H21N3O/c1-11(13-3-5-15-6-4-13)9-14(18)17-8-7-16-10-12(17)2/h3-6,11-12,16H,7-10H2,1-2H3/t11-,12+/m0/s1.
What are the key properties of (3S)-1-[(2R)-2-methylpiperazin-1-yl]-3-pyridin-4-ylbutan-1-one?
(3S)-1-[(2R)-2-methylpiperazin-1-yl]-3-pyridin-4-ylbutan-1-one has a molecular weight of 247.34 g/mol, XLogP of 1.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(2R)-2-methylpiperazin-1-yl]-3-pyridin-4-ylbutan-1-one is sourced from PubChem (CID 124570764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).