1-[4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]phenyl]ethanone

C18H21N3O — CID 757138

IUPAC1-[4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCN(Cc3cccnc3)CC2)cc1
InChIInChI=1S/C18H21N3O/c1-15(22)17-4-6-18(7-5-17)21-11-9-20(10-12-21)14-16-3-2-8-19-13-16/h2-8,13H,9-12,14H2,1H3
InChIKeyZNGSLVXDSMCIAL-UHFFFAOYSA-N
MW295.39 g/mol
LogP2.61
Rot. Bonds4

About 1-[4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]phenyl]ethanone

1-[4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]phenyl]ethanone (PubChem CID 757138) has the molecular formula C18H21N3O and a molecular weight of 295.39 g/mol. Its IUPAC name is 1-[4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]phenyl]ethanone
PubChem CID757138
Molecular FormulaC18H21N3O
Molecular Weight295.39 g/mol
Exact Mass295.17
IUPAC Name1-[4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCN(Cc3cccnc3)CC2)cc1
InChIInChI=1S/C18H21N3O/c1-15(22)17-4-6-18(7-5-17)21-11-9-20(10-12-21)14-16-3-2-8-19-13-16/h2-8,13H,9-12,14H2,1H3
InChIKeyZNGSLVXDSMCIAL-UHFFFAOYSA-N
XLogP2.61
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]phenyl]ethanone?
The IUPAC name of 1-[4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]phenyl]ethanone (CID 757138) is 1-[4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]phenyl]ethanone?
The canonical SMILES for 1-[4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]phenyl]ethanone is CC(=O)c1ccc(N2CCN(Cc3cccnc3)CC2)cc1.
What is the InChIKey of 1-[4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]phenyl]ethanone?
The InChIKey is ZNGSLVXDSMCIAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O/c1-15(22)17-4-6-18(7-5-17)21-11-9-20(10-12-21)14-16-3-2-8-19-13-16/h2-8,13H,9-12,14H2,1H3.
What are the key properties of 1-[4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]phenyl]ethanone?
1-[4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]phenyl]ethanone has a molecular weight of 295.39 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]phenyl]ethanone is sourced from PubChem (CID 757138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).