3-(4-ethylphenyl)-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one;hydrochloride

C21H28ClN3O — CID 120731922

IUPAC3-(4-ethylphenyl)-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one;hydrochloride
SMILESCCc1ccc(C(C)CC(=O)N2CCNCC2c2cccnc2)cc1.Cl
InChIInChI=1S/C21H27N3O.ClH/c1-3-17-6-8-18(9-7-17)16(2)13-21(25)24-12-11-23-15-20(24)19-5-4-10-22-14-19;/h4-10,14,16,20,23H,3,11-13,15H2,1-2H3;1H
InChIKeyRAPBJNSWCUVFFK-UHFFFAOYSA-N
MW373.93 g/mol
LogP3.73
Rot. Bonds5

About 3-(4-ethylphenyl)-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one;hydrochloride

3-(4-ethylphenyl)-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one;hydrochloride (PubChem CID 120731922) has the molecular formula C21H28ClN3O and a molecular weight of 373.93 g/mol. Its IUPAC name is 3-(4-ethylphenyl)-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one;hydrochloride.

Molecular Properties

Compound Name3-(4-ethylphenyl)-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one;hydrochloride
PubChem CID120731922
Molecular FormulaC21H28ClN3O
Molecular Weight373.93 g/mol
Exact Mass373.19
IUPAC Name3-(4-ethylphenyl)-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one;hydrochloride
SMILESCCc1ccc(C(C)CC(=O)N2CCNCC2c2cccnc2)cc1.Cl
InChIInChI=1S/C21H27N3O.ClH/c1-3-17-6-8-18(9-7-17)16(2)13-21(25)24-12-11-23-15-20(24)19-5-4-10-22-14-19;/h4-10,14,16,20,23H,3,11-13,15H2,1-2H3;1H
InChIKeyRAPBJNSWCUVFFK-UHFFFAOYSA-N
XLogP3.73
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.93
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(4-ethylphenyl)-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one;hydrochloride 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

3-(4-fluorophenyl)-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one
CID 120732515
3-phenyl-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one;hydrochloride
CID 120731691
3-methyl-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one;hydrochloride
CID 120731237
4-methyl-1-(2-pyridin-3-ylpiperazin-1-yl)pentan-1-one
CID 120729213
N-[1-(4-ethylphenyl)ethyl]-2-(2-pyridin-3-ylpiperazin-1-yl)acetamide;hydrochloride
CID 120756007
2-(4-butylphenyl)-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone;hydrochloride
CID 120730121
2-propan-2-ylsulfonyl-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone;hydrochloride
CID 120730025
1-[4-(2-methylpropyl)phenyl]-4-(2-pyridin-3-ylpiperazin-1-yl)butane-1,4-dione;hydrochloride
CID 120731023
2-ethyl-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one
CID 120731770
2-(4-methoxyphenyl)-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone
CID 120731250
3-(4-methylpentan-2-yloxy)-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one;hydrochloride
CID 120730863
N-methyl-N-[2-oxo-2-(2-pyridin-3-ylpiperazin-1-yl)ethyl]acetamide
CID 120729613

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethylphenyl)-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one;hydrochloride?
The IUPAC name of 3-(4-ethylphenyl)-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one;hydrochloride (CID 120731922) is 3-(4-ethylphenyl)-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one;hydrochloride.
What is the SMILES notation for 3-(4-ethylphenyl)-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one;hydrochloride?
The canonical SMILES for 3-(4-ethylphenyl)-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one;hydrochloride is CCc1ccc(C(C)CC(=O)N2CCNCC2c2cccnc2)cc1.Cl.
What is the InChIKey of 3-(4-ethylphenyl)-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one;hydrochloride?
The InChIKey is RAPBJNSWCUVFFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O.ClH/c1-3-17-6-8-18(9-7-17)16(2)13-21(25)24-12-11-23-15-20(24)19-5-4-10-22-14-19;/h4-10,14,16,20,23H,3,11-13,15H2,1-2H3;1H.
What are the key properties of 3-(4-ethylphenyl)-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one;hydrochloride?
3-(4-ethylphenyl)-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one;hydrochloride has a molecular weight of 373.93 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethylphenyl)-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one;hydrochloride is sourced from PubChem (CID 120731922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).