1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-3-pyridin-3-ylpropan-1-one

C20H25N3O — CID 78806232

IUPAC1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-3-pyridin-3-ylpropan-1-one
SMILESCc1cccc(CN2CCN(C(=O)CCc3cccnc3)CC2)c1
InChIInChI=1S/C20H25N3O/c1-17-4-2-5-19(14-17)16-22-10-12-23(13-11-22)20(24)8-7-18-6-3-9-21-15-18/h2-6,9,14-15H,7-8,10-13,16H2,1H3
InChIKeyLJPUVIFLPRDESN-UHFFFAOYSA-N
MW323.44 g/mol
LogP2.67
Rot. Bonds5

About 1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-3-pyridin-3-ylpropan-1-one

1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-3-pyridin-3-ylpropan-1-one (PubChem CID 78806232) has the molecular formula C20H25N3O and a molecular weight of 323.44 g/mol. Its IUPAC name is 1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-3-pyridin-3-ylpropan-1-one.

Molecular Properties

Compound Name1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-3-pyridin-3-ylpropan-1-one
PubChem CID78806232
Molecular FormulaC20H25N3O
Molecular Weight323.44 g/mol
Exact Mass323.20
IUPAC Name1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-3-pyridin-3-ylpropan-1-one
SMILESCc1cccc(CN2CCN(C(=O)CCc3cccnc3)CC2)c1
InChIInChI=1S/C20H25N3O/c1-17-4-2-5-19(14-17)16-22-10-12-23(13-11-22)20(24)8-7-18-6-3-9-21-15-18/h2-6,9,14-15H,7-8,10-13,16H2,1H3
InChIKeyLJPUVIFLPRDESN-UHFFFAOYSA-N
XLogP2.67
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-3-pyridin-3-ylpropan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 70731899
3-(3,5-dimethoxyphenyl)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propan-1-one
CID 134033185
5-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-5-oxopentanamide
CID 86776999
1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 78788636
1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one
CID 19560246
[4-[(3-methylphenyl)methyl]piperazin-1-yl]-pyridin-4-ylmethanone
CID 828834
1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 78806565
[1-(3-methylphenyl)cyclopropyl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 56818478
3-(3-methyl-4-nitropyrazol-1-yl)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propan-1-one
CID 19560342
3-pyridin-3-yl-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one
CID 70733613
N-(2,3-dimethylphenyl)-2-[4-(3-pyridin-3-ylpropanoyl)piperazin-1-yl]acetamide
CID 27860014
1-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 87019031

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-3-pyridin-3-ylpropan-1-one?
The IUPAC name of 1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-3-pyridin-3-ylpropan-1-one (CID 78806232) is 1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-3-pyridin-3-ylpropan-1-one.
What is the SMILES notation for 1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-3-pyridin-3-ylpropan-1-one?
The canonical SMILES for 1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-3-pyridin-3-ylpropan-1-one is Cc1cccc(CN2CCN(C(=O)CCc3cccnc3)CC2)c1.
What is the InChIKey of 1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-3-pyridin-3-ylpropan-1-one?
The InChIKey is LJPUVIFLPRDESN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O/c1-17-4-2-5-19(14-17)16-22-10-12-23(13-11-22)20(24)8-7-18-6-3-9-21-15-18/h2-6,9,14-15H,7-8,10-13,16H2,1H3.
What are the key properties of 1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-3-pyridin-3-ylpropan-1-one?
1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-3-pyridin-3-ylpropan-1-one has a molecular weight of 323.44 g/mol, XLogP of 2.67, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-3-pyridin-3-ylpropan-1-one is sourced from PubChem (CID 78806232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).