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

C17H33ClN2O — CID 119803712

IUPAC1-(4,4-dimethylazepan-1-yl)-3-piperidin-3-ylbutan-1-one;hydrochloride
SMILESCC(CC(=O)N1CCCC(C)(C)CC1)C1CCCNC1.Cl
InChIInChI=1S/C17H32N2O.ClH/c1-14(15-6-4-9-18-13-15)12-16(20)19-10-5-7-17(2,3)8-11-19;/h14-15,18H,4-13H2,1-3H3;1H
InChIKeyCICDYWMCKITMCM-UHFFFAOYSA-N
MW316.92 g/mol
LogP3.47
Rot. Bonds3

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

1-(4,4-dimethylazepan-1-yl)-3-piperidin-3-ylbutan-1-one;hydrochloride (PubChem CID 119803712) has the molecular formula C17H33ClN2O and a molecular weight of 316.92 g/mol. Its IUPAC name is 1-(4,4-dimethylazepan-1-yl)-3-piperidin-3-ylbutan-1-one;hydrochloride.

Molecular Properties

Compound Name1-(4,4-dimethylazepan-1-yl)-3-piperidin-3-ylbutan-1-one;hydrochloride
PubChem CID119803712
Molecular FormulaC17H33ClN2O
Molecular Weight316.92 g/mol
Exact Mass316.23
IUPAC Name1-(4,4-dimethylazepan-1-yl)-3-piperidin-3-ylbutan-1-one;hydrochloride
SMILESCC(CC(=O)N1CCCC(C)(C)CC1)C1CCCNC1.Cl
InChIInChI=1S/C17H32N2O.ClH/c1-14(15-6-4-9-18-13-15)12-16(20)19-10-5-7-17(2,3)8-11-19;/h14-15,18H,4-13H2,1-3H3;1H
InChIKeyCICDYWMCKITMCM-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

Analyze 1-(4,4-dimethylazepan-1-yl)-3-piperidin-3-ylbutan-1-one;hydrochloride with MolForge

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Related Compounds

1-(4-ethyl-4-methylpiperidin-1-yl)-3-piperidin-3-ylbutan-1-one
CID 81043600
3-piperidin-3-yl-1-thiomorpholin-4-ylbutan-1-one;hydrochloride
CID 119705171
1-[4-(2-methylpropanoyl)piperazin-1-yl]-3-piperidin-3-ylbutan-1-one;hydrochloride
CID 119686669
3-methyl-1-(3-piperidin-3-ylbutanoyl)pyrrolidine-3-carboxylic acid
CID 81043524
1-(4-cyclopropylpiperazin-1-yl)-3-piperidin-3-ylbutan-1-one;dihydrochloride
CID 119843625
3-piperidin-3-yl-1-thiomorpholin-4-ylbutan-1-one
CID 81043728
1-(4-cyclobutylpiperazin-1-yl)-3-piperidin-3-ylbutan-1-one;dihydrochloride
CID 119887174
1-[4-(cyclopropylmethyl)piperazin-1-yl]-3-piperidin-3-ylbutan-1-one;dihydrochloride
CID 119855915
1-(4-cyclobutylpiperazin-1-yl)-3-piperidin-3-ylbutan-1-one
CID 119887175
1-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]-3-piperidin-3-ylbutan-1-one;hydrochloride
CID 119715757
N-(2-oxo-2-pyrrolidin-1-ylethyl)-3-piperidin-3-ylbutanamide;hydrochloride
CID 119700669
1-(4-cyclopentyloxypiperidin-1-yl)-3-piperidin-3-ylbutan-1-one
CID 119765244

Frequently Asked Questions

What is the IUPAC name of 1-(4,4-dimethylazepan-1-yl)-3-piperidin-3-ylbutan-1-one;hydrochloride?
The IUPAC name of 1-(4,4-dimethylazepan-1-yl)-3-piperidin-3-ylbutan-1-one;hydrochloride (CID 119803712) is 1-(4,4-dimethylazepan-1-yl)-3-piperidin-3-ylbutan-1-one;hydrochloride.
What is the SMILES notation for 1-(4,4-dimethylazepan-1-yl)-3-piperidin-3-ylbutan-1-one;hydrochloride?
The canonical SMILES for 1-(4,4-dimethylazepan-1-yl)-3-piperidin-3-ylbutan-1-one;hydrochloride is CC(CC(=O)N1CCCC(C)(C)CC1)C1CCCNC1.Cl.
What is the InChIKey of 1-(4,4-dimethylazepan-1-yl)-3-piperidin-3-ylbutan-1-one;hydrochloride?
The InChIKey is CICDYWMCKITMCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2O.ClH/c1-14(15-6-4-9-18-13-15)12-16(20)19-10-5-7-17(2,3)8-11-19;/h14-15,18H,4-13H2,1-3H3;1H.
What are the key properties of 1-(4,4-dimethylazepan-1-yl)-3-piperidin-3-ylbutan-1-one;hydrochloride?
1-(4,4-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-(4,4-dimethylazepan-1-yl)-3-piperidin-3-ylbutan-1-one;hydrochloride is sourced from PubChem (CID 119803712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).