1-[(2S)-2-phenyl-4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanone

C18H21N3O — CID 124955965

IUPAC1-[(2S)-2-phenyl-4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(Cc2ccncc2)C[C@@H]1c1ccccc1
InChIInChI=1S/C18H21N3O/c1-15(22)21-12-11-20(13-16-7-9-19-10-8-16)14-18(21)17-5-3-2-4-6-17/h2-10,18H,11-14H2,1H3/t18-/m1/s1
InChIKeyFNZHBKAEZSHPNT-GOSISDBHSA-N
MW295.39 g/mol
LogP2.49
Rot. Bonds3

About 1-[(2S)-2-phenyl-4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanone

1-[(2S)-2-phenyl-4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanone (PubChem CID 124955965) has the molecular formula C18H21N3O and a molecular weight of 295.39 g/mol. Its IUPAC name is 1-[(2S)-2-phenyl-4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S)-2-phenyl-4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanone
PubChem CID124955965
Molecular FormulaC18H21N3O
Molecular Weight295.39 g/mol
Exact Mass295.17
IUPAC Name1-[(2S)-2-phenyl-4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(Cc2ccncc2)C[C@@H]1c1ccccc1
InChIInChI=1S/C18H21N3O/c1-15(22)21-12-11-20(13-16-7-9-19-10-8-16)14-18(21)17-5-3-2-4-6-17/h2-10,18H,11-14H2,1H3/t18-/m1/s1
InChIKeyFNZHBKAEZSHPNT-GOSISDBHSA-N
XLogP2.49
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3R)-3-phenyl-4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanone
CID 125008142
(2S)-1-acetyl-4-benzylpiperazine-2-carboxamide
CID 95811257
1-acetyl-4-benzylpiperazine-2-carboxamide
CID 110250206
1-[(2R)-2-(2-methoxyphenyl)-4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone
CID 124955238
[(3S)-1-benzylpiperidin-3-yl]-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]methanone
CID 98763268
1-[2-(4-methoxyphenyl)-4-[(6-methyl-3-pyridinyl)methyl]piperazin-1-yl]ethanone
CID 110109739
1-(4-methylsulfonyl-2-phenylpiperazin-1-yl)ethanone
CID 127244769
1-[2-(4-methoxyphenyl)-4-[[2-(pyridin-3-ylmethoxy)phenyl]methyl]piperazin-1-yl]ethanone
CID 132772361
1-[2-(4-methoxyphenyl)-4-(1,3-thiazol-2-ylmethyl)piperazin-1-yl]ethanone
CID 110109735
(1-benzylpiperidin-4-yl)-[(2R)-2-pyridin-4-ylpyrrolidin-1-yl]methanone
CID 94665195
(1-benzylpiperidin-4-yl)-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]methanone
CID 94665196
1-[(2R)-4-(4,6-dimethylpyrimidin-2-yl)-2-phenylpiperazin-1-yl]ethanone
CID 124985315

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-phenyl-4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanone?
The IUPAC name of 1-[(2S)-2-phenyl-4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanone (CID 124955965) is 1-[(2S)-2-phenyl-4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[(2S)-2-phenyl-4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanone?
The canonical SMILES for 1-[(2S)-2-phenyl-4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanone is CC(=O)N1CCN(Cc2ccncc2)C[C@@H]1c1ccccc1.
What is the InChIKey of 1-[(2S)-2-phenyl-4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanone?
The InChIKey is FNZHBKAEZSHPNT-GOSISDBHSA-N. The full InChI is InChI=1S/C18H21N3O/c1-15(22)21-12-11-20(13-16-7-9-19-10-8-16)14-18(21)17-5-3-2-4-6-17/h2-10,18H,11-14H2,1H3/t18-/m1/s1.
What are the key properties of 1-[(2S)-2-phenyl-4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanone?
1-[(2S)-2-phenyl-4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanone has a molecular weight of 295.39 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-phenyl-4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 124955965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).