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

C14H22ClN3O — CID 120731237

IUPAC3-methyl-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one;hydrochloride
SMILESCC(C)CC(=O)N1CCNCC1c1cccnc1.Cl
InChIInChI=1S/C14H21N3O.ClH/c1-11(2)8-14(18)17-7-6-16-10-13(17)12-4-3-5-15-9-12;/h3-5,9,11,13,16H,6-8,10H2,1-2H3;1H
InChIKeyJVBNHPYDTBFPIA-UHFFFAOYSA-N
MW283.80 g/mol
LogP2.02
Rot. Bonds3

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

3-methyl-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one;hydrochloride (PubChem CID 120731237) has the molecular formula C14H22ClN3O and a molecular weight of 283.80 g/mol. Its IUPAC name is 3-methyl-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one;hydrochloride.

Molecular Properties

Compound Name3-methyl-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one;hydrochloride
PubChem CID120731237
Molecular FormulaC14H22ClN3O
Molecular Weight283.80 g/mol
Exact Mass283.15
IUPAC Name3-methyl-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one;hydrochloride
SMILESCC(C)CC(=O)N1CCNCC1c1cccnc1.Cl
InChIInChI=1S/C14H21N3O.ClH/c1-11(2)8-14(18)17-7-6-16-10-13(17)12-4-3-5-15-9-12;/h3-5,9,11,13,16H,6-8,10H2,1-2H3;1H
InChIKeyJVBNHPYDTBFPIA-UHFFFAOYSA-N
XLogP2.02
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.80
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-phenyl-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one;hydrochloride
CID 120731691
4-methyl-1-(2-pyridin-3-ylpiperazin-1-yl)pentan-1-one
CID 120729213
3-(4-fluorophenyl)-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one
CID 120732515
3-(4-ethylphenyl)-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one;hydrochloride
CID 120731922
2-propan-2-ylsulfonyl-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone;hydrochloride
CID 120730025
3-(4-methylpentan-2-yloxy)-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one;hydrochloride
CID 120730863
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-pyridin-3-ylpiperazin-1-yl)-(2,2,3,3-tetramethylcyclopropyl)methanone;hydrochloride
CID 120730545
N-methyl-N-[2-oxo-2-(2-pyridin-3-ylpiperazin-1-yl)ethyl]acetamide
CID 120729613
N,N-diethyl-2-oxo-2-(2-pyridin-3-ylpiperazin-1-yl)ethanesulfonamide;hydrochloride
CID 120731433
2-(4-butylphenyl)-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone;hydrochloride
CID 120730121

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one;hydrochloride?
The IUPAC name of 3-methyl-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one;hydrochloride (CID 120731237) is 3-methyl-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one;hydrochloride.
What is the SMILES notation for 3-methyl-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one;hydrochloride?
The canonical SMILES for 3-methyl-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one;hydrochloride is CC(C)CC(=O)N1CCNCC1c1cccnc1.Cl.
What is the InChIKey of 3-methyl-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one;hydrochloride?
The InChIKey is JVBNHPYDTBFPIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O.ClH/c1-11(2)8-14(18)17-7-6-16-10-13(17)12-4-3-5-15-9-12;/h3-5,9,11,13,16H,6-8,10H2,1-2H3;1H.
What are the key properties of 3-methyl-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one;hydrochloride?
3-methyl-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one;hydrochloride has a molecular weight of 283.80 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one;hydrochloride is sourced from PubChem (CID 120731237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).