potassium 1-[4-(1H-imidazol-2-ylmethyl)piperidin-1-yl]propan-1-one

C12H18KN3O — CID 177042227

IUPACpotassium 1-[4-(1H-imidazol-2-ylmethyl)piperidin-1-yl]propan-1-one
SMILES[CH2-]CC(=O)N1CCC(Cc2ncc[nH]2)CC1.[K+]
InChIInChI=1S/C12H18N3O.K/c1-2-12(16)15-7-3-10(4-8-15)9-11-13-5-6-14-11;/h5-6,10H,1-4,7-9H2,(H,13,14);/q-1;+1
InChIKeyRPFUYBMYQYXPQW-UHFFFAOYSA-N
MW259.39 g/mol
LogP-1.58
Rot. Bonds3

About potassium 1-[4-(1H-imidazol-2-ylmethyl)piperidin-1-yl]propan-1-one

potassium 1-[4-(1H-imidazol-2-ylmethyl)piperidin-1-yl]propan-1-one (PubChem CID 177042227) has the molecular formula C12H18KN3O and a molecular weight of 259.39 g/mol. Its IUPAC name is potassium 1-[4-(1H-imidazol-2-ylmethyl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Namepotassium 1-[4-(1H-imidazol-2-ylmethyl)piperidin-1-yl]propan-1-one
PubChem CID177042227
Molecular FormulaC12H18KN3O
Molecular Weight259.39 g/mol
Exact Mass259.11
IUPAC Namepotassium 1-[4-(1H-imidazol-2-ylmethyl)piperidin-1-yl]propan-1-one
SMILES[CH2-]CC(=O)N1CCC(Cc2ncc[nH]2)CC1.[K+]
InChIInChI=1S/C12H18N3O.K/c1-2-12(16)15-7-3-10(4-8-15)9-11-13-5-6-14-11;/h5-6,10H,1-4,7-9H2,(H,13,14);/q-1;+1
InChIKeyRPFUYBMYQYXPQW-UHFFFAOYSA-N
XLogP-1.58
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.39
LogP ≤ 5-1.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

[4-(1H-imidazol-2-ylmethyl)piperidin-1-yl]-(4-methyl-1H-pyrrol-3-yl)methanone
CID 122153352
tert-butyl N-[3-[4-(1H-imidazol-2-ylmethyl)piperidin-1-yl]-3-oxopropyl]carbamate
CID 122158139
[4-(1H-imidazol-2-ylmethyl)piperidin-1-yl]-(1-methylsulfonylcyclobutyl)methanone
CID 128903013
tert-butyl (2R)-2-[4-(1H-imidazol-2-ylmethyl)piperidine-1-carbonyl]azetidine-1-carboxylate
CID 122153351
[4-(1H-imidazol-2-ylmethyl)piperidin-1-yl]-[2-(2-methylpropyl)-1,3-thiazol-4-yl]methanone
CID 132971390
tert-butyl 3-(1H-imidazol-2-ylmethyl)azetidine-1-carboxylate
CID 175251955
4-[4-(1H-imidazol-2-ylmethyl)piperidin-1-yl]sulfonylbutanenitrile
CID 167844035
4-(1H-imidazol-2-ylsulfanylmethyl)piperidine-1-carboxylic acid
CID 91439730
N-(1H-imidazol-2-ylmethyl)-4-methylpiperidine-1-carboxamide
CID 79163270
4-[6-(1H-imidazol-2-yl)hexanoyl]piperazine-1-carboxylic acid
CID 57311490
2-(1H-imidazol-2-ylmethylamino)-1-pyrrolidin-1-ylethanone
CID 115608297
6-(1H-imidazol-2-ylmethyl)-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
CID 18914709

Frequently Asked Questions

What is the IUPAC name of potassium 1-[4-(1H-imidazol-2-ylmethyl)piperidin-1-yl]propan-1-one?
The IUPAC name of potassium 1-[4-(1H-imidazol-2-ylmethyl)piperidin-1-yl]propan-1-one (CID 177042227) is potassium 1-[4-(1H-imidazol-2-ylmethyl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for potassium 1-[4-(1H-imidazol-2-ylmethyl)piperidin-1-yl]propan-1-one?
The canonical SMILES for potassium 1-[4-(1H-imidazol-2-ylmethyl)piperidin-1-yl]propan-1-one is [CH2-]CC(=O)N1CCC(Cc2ncc[nH]2)CC1.[K+].
What is the InChIKey of potassium 1-[4-(1H-imidazol-2-ylmethyl)piperidin-1-yl]propan-1-one?
The InChIKey is RPFUYBMYQYXPQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N3O.K/c1-2-12(16)15-7-3-10(4-8-15)9-11-13-5-6-14-11;/h5-6,10H,1-4,7-9H2,(H,13,14);/q-1;+1.
What are the key properties of potassium 1-[4-(1H-imidazol-2-ylmethyl)piperidin-1-yl]propan-1-one?
potassium 1-[4-(1H-imidazol-2-ylmethyl)piperidin-1-yl]propan-1-one has a molecular weight of 259.39 g/mol, XLogP of -1.58, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 1-[4-(1H-imidazol-2-ylmethyl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 177042227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).