1-(2,6-dimethylazepan-1-yl)-3-piperidin-3-ylbutan-1-one;hydrochloride

C17H33ClN2O — CID 119792024

IUPAC1-(2,6-dimethylazepan-1-yl)-3-piperidin-3-ylbutan-1-one;hydrochloride
SMILESCC1CCCC(C)N(C(=O)CC(C)C2CCCNC2)C1.Cl
InChIInChI=1S/C17H32N2O.ClH/c1-13-6-4-7-15(3)19(12-13)17(20)10-14(2)16-8-5-9-18-11-16;/h13-16,18H,4-12H2,1-3H3;1H
InChIKeyHMIXSOYMDGJBNB-UHFFFAOYSA-N
MW316.92 g/mol
LogP3.47
Rot. Bonds3

About 1-(2,6-dimethylazepan-1-yl)-3-piperidin-3-ylbutan-1-one;hydrochloride

1-(2,6-dimethylazepan-1-yl)-3-piperidin-3-ylbutan-1-one;hydrochloride (PubChem CID 119792024) has the molecular formula C17H33ClN2O and a molecular weight of 316.92 g/mol. Its IUPAC name is 1-(2,6-dimethylazepan-1-yl)-3-piperidin-3-ylbutan-1-one;hydrochloride.

Molecular Properties

Compound Name1-(2,6-dimethylazepan-1-yl)-3-piperidin-3-ylbutan-1-one;hydrochloride
PubChem CID119792024
Molecular FormulaC17H33ClN2O
Molecular Weight316.92 g/mol
Exact Mass316.23
IUPAC Name1-(2,6-dimethylazepan-1-yl)-3-piperidin-3-ylbutan-1-one;hydrochloride
SMILESCC1CCCC(C)N(C(=O)CC(C)C2CCCNC2)C1.Cl
InChIInChI=1S/C17H32N2O.ClH/c1-13-6-4-7-15(3)19(12-13)17(20)10-14(2)16-8-5-9-18-11-16;/h13-16,18H,4-12H2,1-3H3;1H
InChIKeyHMIXSOYMDGJBNB-UHFFFAOYSA-N
XLogP3.47
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.92
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-methylazepan-1-yl)-3-piperidin-3-ylbutan-1-one;hydrochloride
CID 119785155
1-(2,6-dimethylpiperidin-1-yl)-3-piperidin-3-ylbutan-1-one;hydrochloride
CID 119671933
1-(2,6-dimethylpiperidin-1-yl)-3-piperidin-3-ylbutan-1-one
CID 81044719
N-butyl-6-methyl-1-(3-piperidin-3-ylbutanoyl)piperidine-3-carboxamide
CID 119744465
(3S)-3-[(3S)-piperidin-3-yl]butanoic acid
CID 95732451
3-piperidin-3-ylbutanoic acid
CID 71691534
4-methyl-1-(3-piperidin-3-ylbutanoyl)piperidine-2-carboxylic acid
CID 115867435
1-(2-methylmorpholin-4-yl)-3-piperidin-3-ylbutan-1-one;hydrochloride
CID 119698721
1-(4-cyclobutylpiperazin-1-yl)-3-piperidin-3-ylbutan-1-one;dihydrochloride
CID 119887174
1-[2-(hydroxymethyl)piperidin-1-yl]-3-piperidin-3-ylbutan-1-one
CID 81043659
N,N-dimethyl-1-(3-piperidin-3-ylbutanoyl)pyrrolidine-2-carboxamide;hydrochloride
CID 119697659
1-[4-(2-methylpropanoyl)piperazin-1-yl]-3-piperidin-3-ylbutan-1-one;hydrochloride
CID 119686669

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethylazepan-1-yl)-3-piperidin-3-ylbutan-1-one;hydrochloride?
The IUPAC name of 1-(2,6-dimethylazepan-1-yl)-3-piperidin-3-ylbutan-1-one;hydrochloride (CID 119792024) is 1-(2,6-dimethylazepan-1-yl)-3-piperidin-3-ylbutan-1-one;hydrochloride.
What is the SMILES notation for 1-(2,6-dimethylazepan-1-yl)-3-piperidin-3-ylbutan-1-one;hydrochloride?
The canonical SMILES for 1-(2,6-dimethylazepan-1-yl)-3-piperidin-3-ylbutan-1-one;hydrochloride is CC1CCCC(C)N(C(=O)CC(C)C2CCCNC2)C1.Cl.
What is the InChIKey of 1-(2,6-dimethylazepan-1-yl)-3-piperidin-3-ylbutan-1-one;hydrochloride?
The InChIKey is HMIXSOYMDGJBNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2O.ClH/c1-13-6-4-7-15(3)19(12-13)17(20)10-14(2)16-8-5-9-18-11-16;/h13-16,18H,4-12H2,1-3H3;1H.
What are the key properties of 1-(2,6-dimethylazepan-1-yl)-3-piperidin-3-ylbutan-1-one;hydrochloride?
1-(2,6-dimethylazepan-1-yl)-3-piperidin-3-ylbutan-1-one;hydrochloride has a molecular weight of 316.92 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethylazepan-1-yl)-3-piperidin-3-ylbutan-1-one;hydrochloride is sourced from PubChem (CID 119792024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).