3-(4-ethylphenyl)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propan-1-one

C21H27N3O — CID 110709163

IUPAC3-(4-ethylphenyl)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propan-1-one
SMILESCCc1ccc(CCC(=O)N2CCN(Cc3ccncc3)CC2)cc1
InChIInChI=1S/C21H27N3O/c1-2-18-3-5-19(6-4-18)7-8-21(25)24-15-13-23(14-16-24)17-20-9-11-22-12-10-20/h3-6,9-12H,2,7-8,13-17H2,1H3
InChIKeySHVBCSXVIGTGSO-UHFFFAOYSA-N
MW337.47 g/mol
LogP2.92
Rot. Bonds6

About 3-(4-ethylphenyl)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propan-1-one

3-(4-ethylphenyl)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propan-1-one (PubChem CID 110709163) has the molecular formula C21H27N3O and a molecular weight of 337.47 g/mol. Its IUPAC name is 3-(4-ethylphenyl)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(4-ethylphenyl)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propan-1-one
PubChem CID110709163
Molecular FormulaC21H27N3O
Molecular Weight337.47 g/mol
Exact Mass337.22
IUPAC Name3-(4-ethylphenyl)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propan-1-one
SMILESCCc1ccc(CCC(=O)N2CCN(Cc3ccncc3)CC2)cc1
InChIInChI=1S/C21H27N3O/c1-2-18-3-5-19(6-4-18)7-8-21(25)24-15-13-23(14-16-24)17-20-9-11-22-12-10-20/h3-6,9-12H,2,7-8,13-17H2,1H3
InChIKeySHVBCSXVIGTGSO-UHFFFAOYSA-N
XLogP2.92
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridin-4-ylpropan-1-one
CID 70786553
3-(4-ethylphenyl)-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one
CID 134010025
3-(4-ethylphenyl)-1-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]propan-1-one
CID 110798892
1-[4-[(2R)-2-hydroxybutyl]piperazin-1-yl]-3-pyridin-4-ylpropan-1-one
CID 95613223
1-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-3-(4-ethylphenyl)propan-1-one
CID 55372151
methyl 4-oxo-4-[4-(pyridin-4-ylmethyl)piperazin-1-yl]butanoate
CID 110709153
3-(4-fluorophenyl)-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one
CID 134046846
1-(3-pyridin-4-ylpropanoyl)piperidin-4-one
CID 82475134
3-(4-methoxyphenyl)-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]propan-1-one
CID 25236883
3-(4-ethylphenyl)-1-[4-[2-(tetrazol-1-yl)acetyl]piperazin-1-yl]propan-1-one
CID 78904858
1-[4-(2,2-difluoro-3-hydroxypropyl)piperazin-1-yl]-3-pyridin-4-ylpropan-1-one
CID 126834571
1-(pyridin-4-ylmethyl)-4-[[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]methyl]piperazine
CID 132515507

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethylphenyl)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3-(4-ethylphenyl)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propan-1-one (CID 110709163) is 3-(4-ethylphenyl)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(4-ethylphenyl)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(4-ethylphenyl)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propan-1-one is CCc1ccc(CCC(=O)N2CCN(Cc3ccncc3)CC2)cc1.
What is the InChIKey of 3-(4-ethylphenyl)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propan-1-one?
The InChIKey is SHVBCSXVIGTGSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O/c1-2-18-3-5-19(6-4-18)7-8-21(25)24-15-13-23(14-16-24)17-20-9-11-22-12-10-20/h3-6,9-12H,2,7-8,13-17H2,1H3.
What are the key properties of 3-(4-ethylphenyl)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propan-1-one?
3-(4-ethylphenyl)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propan-1-one has a molecular weight of 337.47 g/mol, XLogP of 2.92, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethylphenyl)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 110709163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).