1-(2-methylazepan-1-yl)-3-piperidin-3-ylbutan-1-one;hydrochloride

C16H31ClN2O — CID 119785155

IUPAC1-(2-methylazepan-1-yl)-3-piperidin-3-ylbutan-1-one;hydrochloride
SMILESCC(CC(=O)N1CCCCCC1C)C1CCCNC1.Cl
InChIInChI=1S/C16H30N2O.ClH/c1-13(15-8-6-9-17-12-15)11-16(19)18-10-5-3-4-7-14(18)2;/h13-15,17H,3-12H2,1-2H3;1H
InChIKeyAGBULTDHKRSDEF-UHFFFAOYSA-N
MW302.89 g/mol
LogP3.23
Rot. Bonds3

About 1-(2-methylazepan-1-yl)-3-piperidin-3-ylbutan-1-one;hydrochloride

1-(2-methylazepan-1-yl)-3-piperidin-3-ylbutan-1-one;hydrochloride (PubChem CID 119785155) has the molecular formula C16H31ClN2O and a molecular weight of 302.89 g/mol. Its IUPAC name is 1-(2-methylazepan-1-yl)-3-piperidin-3-ylbutan-1-one;hydrochloride.

Molecular Properties

Compound Name1-(2-methylazepan-1-yl)-3-piperidin-3-ylbutan-1-one;hydrochloride
PubChem CID119785155
Molecular FormulaC16H31ClN2O
Molecular Weight302.89 g/mol
Exact Mass302.21
IUPAC Name1-(2-methylazepan-1-yl)-3-piperidin-3-ylbutan-1-one;hydrochloride
SMILESCC(CC(=O)N1CCCCCC1C)C1CCCNC1.Cl
InChIInChI=1S/C16H30N2O.ClH/c1-13(15-8-6-9-17-12-15)11-16(19)18-10-5-3-4-7-14(18)2;/h13-15,17H,3-12H2,1-2H3;1H
InChIKeyAGBULTDHKRSDEF-UHFFFAOYSA-N
XLogP3.23
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 ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,6-dimethylazepan-1-yl)-3-piperidin-3-ylbutan-1-one;hydrochloride
CID 119792024
1-[2-(hydroxymethyl)piperidin-1-yl]-3-piperidin-3-ylbutan-1-one
CID 81043659
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,N-dimethyl-1-(3-piperidin-3-ylbutanoyl)pyrrolidine-2-carboxamide;hydrochloride
CID 119697659
2-[1-(3-piperidin-3-ylbutanoyl)pyrrolidin-2-yl]acetic acid
CID 81043675
4-methyl-1-(3-piperidin-3-ylbutanoyl)piperidine-2-carboxylic acid
CID 115867435
1-[4-(2-methylpropanoyl)piperazin-1-yl]-3-piperidin-3-ylbutan-1-one;hydrochloride
CID 119686669
3-piperidin-3-yl-1-thiomorpholin-4-ylbutan-1-one;hydrochloride
CID 119705171
3-amino-N-[[1-(3-piperidin-3-ylbutanoyl)piperidin-2-yl]methyl]propanamide
CID 122081320
1-(4-cyclopropylpiperazin-1-yl)-3-piperidin-3-ylbutan-1-one;dihydrochloride
CID 119843625
1-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]-3-piperidin-3-ylbutan-1-one;hydrochloride
CID 119715757

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylazepan-1-yl)-3-piperidin-3-ylbutan-1-one;hydrochloride?
The IUPAC name of 1-(2-methylazepan-1-yl)-3-piperidin-3-ylbutan-1-one;hydrochloride (CID 119785155) is 1-(2-methylazepan-1-yl)-3-piperidin-3-ylbutan-1-one;hydrochloride.
What is the SMILES notation for 1-(2-methylazepan-1-yl)-3-piperidin-3-ylbutan-1-one;hydrochloride?
The canonical SMILES for 1-(2-methylazepan-1-yl)-3-piperidin-3-ylbutan-1-one;hydrochloride is CC(CC(=O)N1CCCCCC1C)C1CCCNC1.Cl.
What is the InChIKey of 1-(2-methylazepan-1-yl)-3-piperidin-3-ylbutan-1-one;hydrochloride?
The InChIKey is AGBULTDHKRSDEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O.ClH/c1-13(15-8-6-9-17-12-15)11-16(19)18-10-5-3-4-7-14(18)2;/h13-15,17H,3-12H2,1-2H3;1H.
What are the key properties of 1-(2-methylazepan-1-yl)-3-piperidin-3-ylbutan-1-one;hydrochloride?
1-(2-methylazepan-1-yl)-3-piperidin-3-ylbutan-1-one;hydrochloride has a molecular weight of 302.89 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylazepan-1-yl)-3-piperidin-3-ylbutan-1-one;hydrochloride is sourced from PubChem (CID 119785155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).