1-[4-(3,5-dimethylpiperidin-1-ium-1-yl)piperidin-1-yl]-3-methylbutan-1-one

C17H33N2O+ — CID 4743806

IUPAC1-[4-(3,5-dimethylpiperidin-1-ium-1-yl)piperidin-1-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CCC([NH+]2CC(C)CC(C)C2)CC1
InChIInChI=1S/C17H32N2O/c1-13(2)9-17(20)18-7-5-16(6-8-18)19-11-14(3)10-15(4)12-19/h13-16H,5-12H2,1-4H3/p+1
InChIKeySJZNQHWVOAISLA-UHFFFAOYSA-O
MW281.46 g/mol
LogP1.58
Rot. Bonds3

About 1-[4-(3,5-dimethylpiperidin-1-ium-1-yl)piperidin-1-yl]-3-methylbutan-1-one

1-[4-(3,5-dimethylpiperidin-1-ium-1-yl)piperidin-1-yl]-3-methylbutan-1-one (PubChem CID 4743806) has the molecular formula C17H33N2O+ and a molecular weight of 281.46 g/mol. Its IUPAC name is 1-[4-(3,5-dimethylpiperidin-1-ium-1-yl)piperidin-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[4-(3,5-dimethylpiperidin-1-ium-1-yl)piperidin-1-yl]-3-methylbutan-1-one
PubChem CID4743806
Molecular FormulaC17H33N2O+
Molecular Weight281.46 g/mol
Exact Mass281.26
IUPAC Name1-[4-(3,5-dimethylpiperidin-1-ium-1-yl)piperidin-1-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CCC([NH+]2CC(C)CC(C)C2)CC1
InChIInChI=1S/C17H32N2O/c1-13(2)9-17(20)18-7-5-16(6-8-18)19-11-14(3)10-15(4)12-19/h13-16H,5-12H2,1-4H3/p+1
InChIKeySJZNQHWVOAISLA-UHFFFAOYSA-O
XLogP1.58
TPSA24.75 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.46
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-(2,2,6,6-Tetramethyl-4-piperidinyl)-3-((2,2,6,6-tetramethyl-4-piperidinyl)amino)propanamide
CID 198577
1-(3,7-Diazabicyclo[3.3.1]nonan-3-yl)propan-1-one
CID 44222896
1-acetyl-N-(1-propylpiperidin-4-yl)piperidine-4-carboxamide
CID 6467229
Pentanamide, N-(1-(1-oxo-2-propylpentyl)-4-piperidinyl)-2-propyl-
CID 3075854
Ketone, piperidino 3-piperidyl
CID 218422
N-(2-{1-[(1-cyclopentyl-6-oxo-3-piperidinyl)carbonyl]-4-piperidinyl}ethyl)acetamide
CID 24817555
(6S)-1-[[1-(2-ethylbutyl)piperidin-4-yl]methyl]-6-(2-methylpropyl)piperazine-2,3-dione
CID 51359787
2-methyl-N-[1-(propan-2-yl)piperidin-4-yl]propanamide
CID 25236583
2-methyl-N-(1-propylpiperidin-4-yl)propanamide
CID 25236862
N-(piperidin-3-ylmethyl)butanamide
CID 20116299
1-(4-Aminopiperidin-1-yl)-2-ethylbutan-1-one
CID 20117980
(3s)-Piperidin-3-Yl(Piperidin-1-Yl)methanone
CID 1532247

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,5-dimethylpiperidin-1-ium-1-yl)piperidin-1-yl]-3-methylbutan-1-one?
The IUPAC name of 1-[4-(3,5-dimethylpiperidin-1-ium-1-yl)piperidin-1-yl]-3-methylbutan-1-one (CID 4743806) is 1-[4-(3,5-dimethylpiperidin-1-ium-1-yl)piperidin-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[4-(3,5-dimethylpiperidin-1-ium-1-yl)piperidin-1-yl]-3-methylbutan-1-one?
The canonical SMILES for 1-[4-(3,5-dimethylpiperidin-1-ium-1-yl)piperidin-1-yl]-3-methylbutan-1-one is CC(C)CC(=O)N1CCC([NH+]2CC(C)CC(C)C2)CC1.
What is the InChIKey of 1-[4-(3,5-dimethylpiperidin-1-ium-1-yl)piperidin-1-yl]-3-methylbutan-1-one?
The InChIKey is SJZNQHWVOAISLA-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H32N2O/c1-13(2)9-17(20)18-7-5-16(6-8-18)19-11-14(3)10-15(4)12-19/h13-16H,5-12H2,1-4H3/p+1.
What are the key properties of 1-[4-(3,5-dimethylpiperidin-1-ium-1-yl)piperidin-1-yl]-3-methylbutan-1-one?
1-[4-(3,5-dimethylpiperidin-1-ium-1-yl)piperidin-1-yl]-3-methylbutan-1-one has a molecular weight of 281.46 g/mol, XLogP of 1.58, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,5-dimethylpiperidin-1-ium-1-yl)piperidin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 4743806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).