3-amino-1-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]butan-1-one;hydrochloride

C13H20Cl2N4O — CID 120872757

IUPAC3-amino-1-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]butan-1-one;hydrochloride
SMILESCC(N)CC(=O)N1CCN(c2ncccc2Cl)CC1.Cl
InChIInChI=1S/C13H19ClN4O.ClH/c1-10(15)9-12(19)17-5-7-18(8-6-17)13-11(14)3-2-4-16-13;/h2-4,10H,5-9,15H2,1H3;1H
InChIKeyNGUJYFPNVDNPJF-UHFFFAOYSA-N
MW319.24 g/mol
LogP1.54
Rot. Bonds3

About 3-amino-1-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]butan-1-one;hydrochloride

3-amino-1-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]butan-1-one;hydrochloride (PubChem CID 120872757) has the molecular formula C13H20Cl2N4O and a molecular weight of 319.24 g/mol. Its IUPAC name is 3-amino-1-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]butan-1-one;hydrochloride.

Molecular Properties

Compound Name3-amino-1-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]butan-1-one;hydrochloride
PubChem CID120872757
Molecular FormulaC13H20Cl2N4O
Molecular Weight319.24 g/mol
Exact Mass318.10
IUPAC Name3-amino-1-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]butan-1-one;hydrochloride
SMILESCC(N)CC(=O)N1CCN(c2ncccc2Cl)CC1.Cl
InChIInChI=1S/C13H19ClN4O.ClH/c1-10(15)9-12(19)17-5-7-18(8-6-17)13-11(14)3-2-4-16-13;/h2-4,10H,5-9,15H2,1H3;1H
InChIKeyNGUJYFPNVDNPJF-UHFFFAOYSA-N
XLogP1.54
TPSA62.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.24
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-1-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]butan-1-one
CID 119844408
1-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-3-hydroxy-5,5-dimethylhexan-1-one
CID 126804842
(2S,3S)-2-amino-1-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-3-methylpentan-1-one;hydrochloride
CID 84597263
(2S)-2-amino-1-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-3-methylbutan-1-one
CID 167772896
1-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]ethanone
CID 124755816
3-amino-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]butan-1-one;dihydrochloride
CID 119829106
3-amino-1-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 119678970
3-amino-1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]butan-1-one;hydrochloride
CID 119720809
cis-(1R,3S)-3-[4-(3-chloro-2-pyridinyl)piperazine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 122065880
1-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-3-phenylbutan-1-one
CID 87006631
1-[4-(3-fluoro-2-pyridinyl)piperazin-1-yl]-3-phenylbutan-1-one
CID 84586134
3-amino-1-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 119678846

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]butan-1-one;hydrochloride?
The IUPAC name of 3-amino-1-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]butan-1-one;hydrochloride (CID 120872757) is 3-amino-1-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]butan-1-one;hydrochloride.
What is the SMILES notation for 3-amino-1-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]butan-1-one;hydrochloride?
The canonical SMILES for 3-amino-1-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]butan-1-one;hydrochloride is CC(N)CC(=O)N1CCN(c2ncccc2Cl)CC1.Cl.
What is the InChIKey of 3-amino-1-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]butan-1-one;hydrochloride?
The InChIKey is NGUJYFPNVDNPJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN4O.ClH/c1-10(15)9-12(19)17-5-7-18(8-6-17)13-11(14)3-2-4-16-13;/h2-4,10H,5-9,15H2,1H3;1H.
What are the key properties of 3-amino-1-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]butan-1-one;hydrochloride?
3-amino-1-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]butan-1-one;hydrochloride has a molecular weight of 319.24 g/mol, XLogP of 1.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]butan-1-one;hydrochloride is sourced from PubChem (CID 120872757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).