1-(2,3-dimethylpiperidin-1-yl)-3-piperidin-4-ylbutan-1-one;hydrochloride

C16H31ClN2O — CID 119764071

IUPAC1-(2,3-dimethylpiperidin-1-yl)-3-piperidin-4-ylbutan-1-one;hydrochloride
SMILESCC(CC(=O)N1CCCC(C)C1C)C1CCNCC1.Cl
InChIInChI=1S/C16H30N2O.ClH/c1-12-5-4-10-18(14(12)3)16(19)11-13(2)15-6-8-17-9-7-15;/h12-15,17H,4-11H2,1-3H3;1H
InChIKeyISSBGQYNZYLMML-UHFFFAOYSA-N
MW302.89 g/mol
LogP3.08
Rot. Bonds3

About 1-(2,3-dimethylpiperidin-1-yl)-3-piperidin-4-ylbutan-1-one;hydrochloride

1-(2,3-dimethylpiperidin-1-yl)-3-piperidin-4-ylbutan-1-one;hydrochloride (PubChem CID 119764071) has the molecular formula C16H31ClN2O and a molecular weight of 302.89 g/mol. Its IUPAC name is 1-(2,3-dimethylpiperidin-1-yl)-3-piperidin-4-ylbutan-1-one;hydrochloride.

Molecular Properties

Compound Name1-(2,3-dimethylpiperidin-1-yl)-3-piperidin-4-ylbutan-1-one;hydrochloride
PubChem CID119764071
Molecular FormulaC16H31ClN2O
Molecular Weight302.89 g/mol
Exact Mass302.21
IUPAC Name1-(2,3-dimethylpiperidin-1-yl)-3-piperidin-4-ylbutan-1-one;hydrochloride
SMILESCC(CC(=O)N1CCCC(C)C1C)C1CCNCC1.Cl
InChIInChI=1S/C16H30N2O.ClH/c1-12-5-4-10-18(14(12)3)16(19)11-13(2)15-6-8-17-9-7-15;/h12-15,17H,4-11H2,1-3H3;1H
InChIKeyISSBGQYNZYLMML-UHFFFAOYSA-N
XLogP3.08
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.89
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-piperidin-4-yl-1-pyrrolidin-1-ylbutan-1-one;hydrochloride
CID 119669978
5-(2,3-dimethylpiperidin-1-yl)-3-methyl-5-oxopentanoic acid
CID 62964423
1-(2,6-dimethylpiperidin-1-yl)-3-piperidin-4-ylbutan-1-one
CID 119671942
1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-piperidin-4-ylbutan-1-one;hydrochloride
CID 119733999
1-[2-(1-phenylpropyl)pyrrolidin-1-yl]-3-piperidin-4-ylbutan-1-one
CID 119757653
1-[2-(3-methylphenyl)pyrrolidin-1-yl]-3-piperidin-4-ylbutan-1-one;hydrochloride
CID 119721910
1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl)-3-piperidin-4-ylbutan-1-one;hydrochloride
CID 119807411
3-piperidin-4-yl-1-[2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]butan-1-one;hydrochloride
CID 119767317
1-(4-ethylazepan-1-yl)-3-piperidin-4-ylbutan-1-one
CID 119794906
1-[3-(methoxymethyl)piperidin-1-yl]-3-piperidin-4-ylbutan-1-one;hydrochloride
CID 119781766
1-(2,3-dimethylpiperidin-1-yl)propan-1-one
CID 64591825
3-piperidin-4-yl-1-[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]butan-1-one
CID 119876029

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylpiperidin-1-yl)-3-piperidin-4-ylbutan-1-one;hydrochloride?
The IUPAC name of 1-(2,3-dimethylpiperidin-1-yl)-3-piperidin-4-ylbutan-1-one;hydrochloride (CID 119764071) is 1-(2,3-dimethylpiperidin-1-yl)-3-piperidin-4-ylbutan-1-one;hydrochloride.
What is the SMILES notation for 1-(2,3-dimethylpiperidin-1-yl)-3-piperidin-4-ylbutan-1-one;hydrochloride?
The canonical SMILES for 1-(2,3-dimethylpiperidin-1-yl)-3-piperidin-4-ylbutan-1-one;hydrochloride is CC(CC(=O)N1CCCC(C)C1C)C1CCNCC1.Cl.
What is the InChIKey of 1-(2,3-dimethylpiperidin-1-yl)-3-piperidin-4-ylbutan-1-one;hydrochloride?
The InChIKey is ISSBGQYNZYLMML-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O.ClH/c1-12-5-4-10-18(14(12)3)16(19)11-13(2)15-6-8-17-9-7-15;/h12-15,17H,4-11H2,1-3H3;1H.
What are the key properties of 1-(2,3-dimethylpiperidin-1-yl)-3-piperidin-4-ylbutan-1-one;hydrochloride?
1-(2,3-dimethylpiperidin-1-yl)-3-piperidin-4-ylbutan-1-one;hydrochloride has a molecular weight of 302.89 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylpiperidin-1-yl)-3-piperidin-4-ylbutan-1-one;hydrochloride is sourced from PubChem (CID 119764071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).