[4-[phenyl(pyridin-3-yl)methyl]piperazin-1-yl]-pyridin-3-ylmethanone

C22H22N4O — CID 166114858

IUPAC[4-[phenyl(pyridin-3-yl)methyl]piperazin-1-yl]-pyridin-3-ylmethanone
SMILESO=C(c1cccnc1)N1CCN(C(c2ccccc2)c2cccnc2)CC1
InChIInChI=1S/C22H22N4O/c27-22(20-9-5-11-24-17-20)26-14-12-25(13-15-26)21(18-6-2-1-3-7-18)19-8-4-10-23-16-19/h1-11,16-17,21H,12-15H2
InChIKeyQXPJGJIIWVZLAK-UHFFFAOYSA-N
MW358.45 g/mol
LogP3.02
Rot. Bonds4

About [4-[phenyl(pyridin-3-yl)methyl]piperazin-1-yl]-pyridin-3-ylmethanone

[4-[phenyl(pyridin-3-yl)methyl]piperazin-1-yl]-pyridin-3-ylmethanone (PubChem CID 166114858) has the molecular formula C22H22N4O and a molecular weight of 358.45 g/mol. Its IUPAC name is [4-[phenyl(pyridin-3-yl)methyl]piperazin-1-yl]-pyridin-3-ylmethanone.

Molecular Properties

Compound Name[4-[phenyl(pyridin-3-yl)methyl]piperazin-1-yl]-pyridin-3-ylmethanone
PubChem CID166114858
Molecular FormulaC22H22N4O
Molecular Weight358.45 g/mol
Exact Mass358.18
IUPAC Name[4-[phenyl(pyridin-3-yl)methyl]piperazin-1-yl]-pyridin-3-ylmethanone
SMILESO=C(c1cccnc1)N1CCN(C(c2ccccc2)c2cccnc2)CC1
InChIInChI=1S/C22H22N4O/c27-22(20-9-5-11-24-17-20)26-14-12-25(13-15-26)21(18-6-2-1-3-7-18)19-8-4-10-23-16-19/h1-11,16-17,21H,12-15H2
InChIKeyQXPJGJIIWVZLAK-UHFFFAOYSA-N
XLogP3.02
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[(2,5-dimethylphenyl)-phenylmethyl]piperazin-1-yl]-pyridin-3-ylmethanone
CID 91938736
(5-amino-3-pyridinyl)-(4-benzhydrylpiperazin-1-yl)methanone;methanol
CID 171797770
2-oxo-2-[4-(pyridine-3-carbonyl)piperazin-1-yl]acetic acid
CID 28706038
(4-benzhydrylpiperazin-1-yl)-quinoxalin-6-ylmethanone
CID 9337084
2-(2,6-dioxopiperidin-3-yl)-5-[4-[phenyl(pyridin-3-yl)methyl]piperazine-1-carbonyl]isoindole-1,3-dione
CID 171829167
(4-benzhydrylpiperazin-1-yl)-(5-pyridin-3-yl-1,2-oxazol-3-yl)methanone
CID 50760121
[4-(2-hydroxybenzoyl)piperazin-1-yl]-pyridin-3-ylmethanone
CID 108533126
[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-phenylmethanone
CID 9378917
4-[phenyl(pyridin-3-yl)methyl]morpholine
CID 132574107
(4-benzhydrylpiperazin-1-yl)-(1-phenylpyrazol-4-yl)methanone
CID 9041268
(4-benzhydrylpiperazin-1-yl)-[6-(cyclopropylamino)-3-pyridinyl]methanone
CID 60582399
2,2-diphenyl-N-[1-(pyridine-3-carbonyl)piperidin-4-yl]acetamide
CID 108549584

Frequently Asked Questions

What is the IUPAC name of [4-[phenyl(pyridin-3-yl)methyl]piperazin-1-yl]-pyridin-3-ylmethanone?
The IUPAC name of [4-[phenyl(pyridin-3-yl)methyl]piperazin-1-yl]-pyridin-3-ylmethanone (CID 166114858) is [4-[phenyl(pyridin-3-yl)methyl]piperazin-1-yl]-pyridin-3-ylmethanone.
What is the SMILES notation for [4-[phenyl(pyridin-3-yl)methyl]piperazin-1-yl]-pyridin-3-ylmethanone?
The canonical SMILES for [4-[phenyl(pyridin-3-yl)methyl]piperazin-1-yl]-pyridin-3-ylmethanone is O=C(c1cccnc1)N1CCN(C(c2ccccc2)c2cccnc2)CC1.
What is the InChIKey of [4-[phenyl(pyridin-3-yl)methyl]piperazin-1-yl]-pyridin-3-ylmethanone?
The InChIKey is QXPJGJIIWVZLAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O/c27-22(20-9-5-11-24-17-20)26-14-12-25(13-15-26)21(18-6-2-1-3-7-18)19-8-4-10-23-16-19/h1-11,16-17,21H,12-15H2.
What are the key properties of [4-[phenyl(pyridin-3-yl)methyl]piperazin-1-yl]-pyridin-3-ylmethanone?
[4-[phenyl(pyridin-3-yl)methyl]piperazin-1-yl]-pyridin-3-ylmethanone has a molecular weight of 358.45 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[phenyl(pyridin-3-yl)methyl]piperazin-1-yl]-pyridin-3-ylmethanone is sourced from PubChem (CID 166114858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).