1-[4-(imidazol-1-ylmethyl)piperidin-1-yl]-2,2-dimethylpropan-1-one

C14H23N3O — CID 90493183

IUPAC1-[4-(imidazol-1-ylmethyl)piperidin-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CCC(Cn2ccnc2)CC1
InChIInChI=1S/C14H23N3O/c1-14(2,3)13(18)17-7-4-12(5-8-17)10-16-9-6-15-11-16/h6,9,11-12H,4-5,7-8,10H2,1-3H3
InChIKeyNCKPHIHGLDFFHR-UHFFFAOYSA-N
MW249.36 g/mol
LogP2.17
Rot. Bonds2

About 1-[4-(imidazol-1-ylmethyl)piperidin-1-yl]-2,2-dimethylpropan-1-one

1-[4-(imidazol-1-ylmethyl)piperidin-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 90493183) has the molecular formula C14H23N3O and a molecular weight of 249.36 g/mol. Its IUPAC name is 1-[4-(imidazol-1-ylmethyl)piperidin-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[4-(imidazol-1-ylmethyl)piperidin-1-yl]-2,2-dimethylpropan-1-one
PubChem CID90493183
Molecular FormulaC14H23N3O
Molecular Weight249.36 g/mol
Exact Mass249.18
IUPAC Name1-[4-(imidazol-1-ylmethyl)piperidin-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CCC(Cn2ccnc2)CC1
InChIInChI=1S/C14H23N3O/c1-14(2,3)13(18)17-7-4-12(5-8-17)10-16-9-6-15-11-16/h6,9,11-12H,4-5,7-8,10H2,1-3H3
InChIKeyNCKPHIHGLDFFHR-UHFFFAOYSA-N
XLogP2.17
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.36
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-(imidazol-1-ylmethyl)piperidine-1-carboxylate
CID 139900806
3-cyclopentyl-1-[4-(imidazol-1-ylmethyl)piperidin-1-yl]propan-1-one
CID 90492630
4-(imidazol-1-ylmethyl)-1-methylsulfonylpiperidine
CID 95982272
[(1S,3R,4R)-3-amino-4-hydroxycyclohexyl]-[4-(imidazol-1-ylmethyl)piperidin-1-yl]methanone
CID 154817637
1-[4-(imidazol-1-ylmethyl)piperidin-1-yl]-2-(3-methylphenyl)ethanone
CID 52992527
1-(cyclooctylmethyl)imidazole
CID 20550238
1-[4-(imidazol-1-ylmethyl)piperidin-1-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone
CID 90492612
[4-(imidazol-1-ylmethyl)piperidin-1-yl]-(2-phenyltriazol-4-yl)methanone
CID 90493140
[4-(imidazol-1-ylmethyl)piperidin-1-yl]-(1-phenylimidazol-4-yl)methanone
CID 167920387
2-(6,7-dimethyl-1-benzofuran-3-yl)-1-[4-(imidazol-1-ylmethyl)piperidin-1-yl]ethanone
CID 90493236
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(imidazol-1-ylmethyl)piperidin-1-yl]propan-1-one
CID 90493170
N-[2-[4-(imidazol-1-ylmethyl)piperidin-1-yl]-2-oxoethyl]benzamide
CID 90492606

Frequently Asked Questions

What is the IUPAC name of 1-[4-(imidazol-1-ylmethyl)piperidin-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[4-(imidazol-1-ylmethyl)piperidin-1-yl]-2,2-dimethylpropan-1-one (CID 90493183) is 1-[4-(imidazol-1-ylmethyl)piperidin-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[4-(imidazol-1-ylmethyl)piperidin-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[4-(imidazol-1-ylmethyl)piperidin-1-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)N1CCC(Cn2ccnc2)CC1.
What is the InChIKey of 1-[4-(imidazol-1-ylmethyl)piperidin-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is NCKPHIHGLDFFHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O/c1-14(2,3)13(18)17-7-4-12(5-8-17)10-16-9-6-15-11-16/h6,9,11-12H,4-5,7-8,10H2,1-3H3.
What are the key properties of 1-[4-(imidazol-1-ylmethyl)piperidin-1-yl]-2,2-dimethylpropan-1-one?
1-[4-(imidazol-1-ylmethyl)piperidin-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 249.36 g/mol, XLogP of 2.17, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(imidazol-1-ylmethyl)piperidin-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 90493183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).