1-(1-benzylimidazol-4-yl)propan-1-one

C13H14N2O — CID 167005039

IUPAC1-(1-benzylimidazol-4-yl)propan-1-one
SMILESCCC(=O)c1cn(Cc2ccccc2)cn1
InChIInChI=1S/C13H14N2O/c1-2-13(16)12-9-15(10-14-12)8-11-6-4-3-5-7-11/h3-7,9-10H,2,8H2,1H3
InChIKeyXNNUNDNLLBYHSD-UHFFFAOYSA-N
MW214.27 g/mol
LogP2.52
Rot. Bonds4

About 1-(1-benzylimidazol-4-yl)propan-1-one

1-(1-benzylimidazol-4-yl)propan-1-one (PubChem CID 167005039) has the molecular formula C13H14N2O and a molecular weight of 214.27 g/mol. Its IUPAC name is 1-(1-benzylimidazol-4-yl)propan-1-one.

Molecular Properties

Compound Name1-(1-benzylimidazol-4-yl)propan-1-one
PubChem CID167005039
Molecular FormulaC13H14N2O
Molecular Weight214.27 g/mol
Exact Mass214.11
IUPAC Name1-(1-benzylimidazol-4-yl)propan-1-one
SMILESCCC(=O)c1cn(Cc2ccccc2)cn1
InChIInChI=1S/C13H14N2O/c1-2-13(16)12-9-15(10-14-12)8-11-6-4-3-5-7-11/h3-7,9-10H,2,8H2,1H3
InChIKeyXNNUNDNLLBYHSD-UHFFFAOYSA-N
XLogP2.52
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.27
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(1-benzylimidazol-4-yl)methyl]heptane-3,5-dione
CID 67276883
(Z)-1-(1-benzylimidazol-4-yl)-4-ethoxy-3,4-dioxobut-1-en-1-olate
CID 140763076
1-[(4-aminophenyl)methyl]imidazole-4-carboxylic acid
CID 97032468
1-benzyl-4-[1-(3,5-dimethylphenyl)ethenyl]imidazole
CID 174750124
N-benzyl-1-[(4-nitrophenyl)methyl]imidazole-4-carboxamide
CID 53491108
(1-benzylimidazol-4-yl)methanamine
CID 82281097
1-[[3-(trifluoromethyl)phenyl]methyl]imidazole-4-carboxylic acid
CID 86277033
1-[(4-sulfamoylphenyl)methyl]imidazole-4-carboxylic acid
CID 114203651
1-(pyridin-2-ylmethyl)imidazole-4-carboxylic acid
CID 82469769
1-ethylimidazole-4-carboxylic acid;hydrochloride
CID 122156639
(1-benzylimidazol-4-yl)methanethiol
CID 144964531
2-(1-benzylimidazol-4-yl)acetaldehyde
CID 83880657

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylimidazol-4-yl)propan-1-one?
The IUPAC name of 1-(1-benzylimidazol-4-yl)propan-1-one (CID 167005039) is 1-(1-benzylimidazol-4-yl)propan-1-one.
What is the SMILES notation for 1-(1-benzylimidazol-4-yl)propan-1-one?
The canonical SMILES for 1-(1-benzylimidazol-4-yl)propan-1-one is CCC(=O)c1cn(Cc2ccccc2)cn1.
What is the InChIKey of 1-(1-benzylimidazol-4-yl)propan-1-one?
The InChIKey is XNNUNDNLLBYHSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O/c1-2-13(16)12-9-15(10-14-12)8-11-6-4-3-5-7-11/h3-7,9-10H,2,8H2,1H3.
What are the key properties of 1-(1-benzylimidazol-4-yl)propan-1-one?
1-(1-benzylimidazol-4-yl)propan-1-one has a molecular weight of 214.27 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylimidazol-4-yl)propan-1-one is sourced from PubChem (CID 167005039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).