[3-(1-aminoethyl)piperidin-1-yl]-(5-chloro-2-pyridinyl)methanone;dihydrochloride

C13H20Cl3N3O — CID 119594677

IUPAC[3-(1-aminoethyl)piperidin-1-yl]-(5-chloro-2-pyridinyl)methanone;dihydrochloride
SMILESCC(N)C1CCCN(C(=O)c2ccc(Cl)cn2)C1.Cl.Cl
InChIInChI=1S/C13H18ClN3O.2ClH/c1-9(15)10-3-2-6-17(8-10)13(18)12-5-4-11(14)7-16-12;;/h4-5,7,9-10H,2-3,6,8,15H2,1H3;2*1H
InChIKeyIPIHITVPIIIFLI-UHFFFAOYSA-N
MW340.68 g/mol
LogP2.78
Rot. Bonds2

About [3-(1-aminoethyl)piperidin-1-yl]-(5-chloro-2-pyridinyl)methanone;dihydrochloride

[3-(1-aminoethyl)piperidin-1-yl]-(5-chloro-2-pyridinyl)methanone;dihydrochloride (PubChem CID 119594677) has the molecular formula C13H20Cl3N3O and a molecular weight of 340.68 g/mol. Its IUPAC name is [3-(1-aminoethyl)piperidin-1-yl]-(5-chloro-2-pyridinyl)methanone;dihydrochloride.

Molecular Properties

Compound Name[3-(1-aminoethyl)piperidin-1-yl]-(5-chloro-2-pyridinyl)methanone;dihydrochloride
PubChem CID119594677
Molecular FormulaC13H20Cl3N3O
Molecular Weight340.68 g/mol
Exact Mass339.07
IUPAC Name[3-(1-aminoethyl)piperidin-1-yl]-(5-chloro-2-pyridinyl)methanone;dihydrochloride
SMILESCC(N)C1CCCN(C(=O)c2ccc(Cl)cn2)C1.Cl.Cl
InChIInChI=1S/C13H18ClN3O.2ClH/c1-9(15)10-3-2-6-17(8-10)13(18)12-5-4-11(14)7-16-12;;/h4-5,7,9-10H,2-3,6,8,15H2,1H3;2*1H
InChIKeyIPIHITVPIIIFLI-UHFFFAOYSA-N
XLogP2.78
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.68
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[3-(aminomethyl)piperidin-1-yl]-(5-chloro-2-pyridinyl)methanone;dihydrochloride
CID 119464950
[(3S)-3-anilinopiperidin-1-yl]-(5-chloro-2-pyridinyl)methanone
CID 97082738
methyl (3S)-1-(5-chloropyridine-2-carbonyl)piperidine-3-carboxylate
CID 78994553
[3-(1-aminoethyl)piperidin-1-yl]-(3-chloro-4-fluorophenyl)methanone
CID 82879665
[3-(1-aminoethyl)piperidin-1-yl]-(5-chloro-2-propan-2-ylpyrimidin-4-yl)methanone;hydrochloride
CID 119592986
[3-(1-aminoethyl)piperidin-1-yl]-(5-chlorothiophen-2-yl)methanone;hydrochloride
CID 119596426
[3-(1-aminoethyl)piperidin-1-yl]-(thiadiazol-4-yl)methanone
CID 65216121
[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[1-(2,4-dichlorophenyl)pyrazol-4-yl]methanone
CID 124690973
[3-(1-aminoethyl)piperidin-1-yl]-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methanone;dihydrochloride
CID 119595537
[3-(1-aminoethyl)piperidin-1-yl]-(3-bromo-4-fluorophenyl)methanone
CID 86813854
[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-[2-(2,4-dichlorophenoxy)-3-pyridinyl]methanone
CID 124688800
[3-(1-aminoethyl)piperidin-1-yl]-[3-(3-chlorophenyl)-1,2-oxazol-5-yl]methanone;hydrochloride
CID 119594663

Frequently Asked Questions

What is the IUPAC name of [3-(1-aminoethyl)piperidin-1-yl]-(5-chloro-2-pyridinyl)methanone;dihydrochloride?
The IUPAC name of [3-(1-aminoethyl)piperidin-1-yl]-(5-chloro-2-pyridinyl)methanone;dihydrochloride (CID 119594677) is [3-(1-aminoethyl)piperidin-1-yl]-(5-chloro-2-pyridinyl)methanone;dihydrochloride.
What is the SMILES notation for [3-(1-aminoethyl)piperidin-1-yl]-(5-chloro-2-pyridinyl)methanone;dihydrochloride?
The canonical SMILES for [3-(1-aminoethyl)piperidin-1-yl]-(5-chloro-2-pyridinyl)methanone;dihydrochloride is CC(N)C1CCCN(C(=O)c2ccc(Cl)cn2)C1.Cl.Cl.
What is the InChIKey of [3-(1-aminoethyl)piperidin-1-yl]-(5-chloro-2-pyridinyl)methanone;dihydrochloride?
The InChIKey is IPIHITVPIIIFLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O.2ClH/c1-9(15)10-3-2-6-17(8-10)13(18)12-5-4-11(14)7-16-12;;/h4-5,7,9-10H,2-3,6,8,15H2,1H3;2*1H.
What are the key properties of [3-(1-aminoethyl)piperidin-1-yl]-(5-chloro-2-pyridinyl)methanone;dihydrochloride?
[3-(1-aminoethyl)piperidin-1-yl]-(5-chloro-2-pyridinyl)methanone;dihydrochloride has a molecular weight of 340.68 g/mol, XLogP of 2.78, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-aminoethyl)piperidin-1-yl]-(5-chloro-2-pyridinyl)methanone;dihydrochloride is sourced from PubChem (CID 119594677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).