2,2-dimethyl-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)propan-1-one

C14H22N3O+ — CID 7462149

IUPAC2,2-dimethyl-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)propan-1-one
SMILESCC(C)(C)C(=O)N1CCN(c2cccc[nH+]2)CC1
InChIInChI=1S/C14H21N3O/c1-14(2,3)13(18)17-10-8-16(9-11-17)12-6-4-5-7-15-12/h4-7H,8-11H2,1-3H3/p+1
InChIKeyLKTNFNOQIUYEQM-UHFFFAOYSA-O
MW248.35 g/mol
LogP1.20
Rot. Bonds1

About 2,2-dimethyl-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)propan-1-one

2,2-dimethyl-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)propan-1-one (PubChem CID 7462149) has the molecular formula C14H22N3O+ and a molecular weight of 248.35 g/mol. Its IUPAC name is 2,2-dimethyl-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name2,2-dimethyl-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)propan-1-one
PubChem CID7462149
Molecular FormulaC14H22N3O+
Molecular Weight248.35 g/mol
Exact Mass248.18
IUPAC Name2,2-dimethyl-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)propan-1-one
SMILESCC(C)(C)C(=O)N1CCN(c2cccc[nH+]2)CC1
InChIInChI=1S/C14H21N3O/c1-14(2,3)13(18)17-10-8-16(9-11-17)12-6-4-5-7-15-12/h4-7H,8-11H2,1-3H3/p+1
InChIKeyLKTNFNOQIUYEQM-UHFFFAOYSA-O
XLogP1.20
TPSA37.69 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-4-pyrrolidin-1-ylbutane-1,4-dione
CID 7324529
2-[1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethylidene]indene-1,3-dione
CID 6956712
3-phenyl-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 4743077
(5-methyl-1,2-oxazol-3-yl)-(4-pyridin-1-ium-2-ylpiperazin-1-yl)methanone
CID 7162064
1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-5-(4-pyridin-1-ium-2-ylpiperazin-1-yl)pentane-1,5-dione
CID 7332864
1-[2,4-dimethyl-5-(4-pyridin-1-ium-2-ylpiperazine-1-carbonyl)-1H-pyrrol-3-yl]ethanone
CID 7452668
(4R)-1-(4-methylphenyl)-4-(4-pyridin-1-ium-2-ylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 8933726
1-[4-(2-bromobenzoyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 110817935
methyl 4-[(E)-(4-pyridin-1-ium-2-ylpiperazin-1-yl)iminomethyl]benzoate
CID 6881600
(1R,2S,3R,4S)-3-(4-pyridin-1-ium-2-ylpiperazine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11922050
(3R)-3-methyl-5-oxo-N-phenyl-5-(4-pyridin-1-ium-2-ylpiperazin-1-yl)pentanamide
CID 7343301
3-(5-phenylfuran-2-yl)-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)propan-1-one
CID 9111348

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)propan-1-one?
The IUPAC name of 2,2-dimethyl-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)propan-1-one (CID 7462149) is 2,2-dimethyl-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 2,2-dimethyl-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 2,2-dimethyl-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)propan-1-one is CC(C)(C)C(=O)N1CCN(c2cccc[nH+]2)CC1.
What is the InChIKey of 2,2-dimethyl-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)propan-1-one?
The InChIKey is LKTNFNOQIUYEQM-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H21N3O/c1-14(2,3)13(18)17-10-8-16(9-11-17)12-6-4-5-7-15-12/h4-7H,8-11H2,1-3H3/p+1.
What are the key properties of 2,2-dimethyl-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)propan-1-one?
2,2-dimethyl-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)propan-1-one has a molecular weight of 248.35 g/mol, XLogP of 1.20, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 7462149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).