2,2-dimethoxy-1-[3-[(1R)-1-phenylethyl]imidazol-4-yl]ethanone

C15H18N2O3 — CID 167321198

IUPAC2,2-dimethoxy-1-[3-[(1R)-1-phenylethyl]imidazol-4-yl]ethanone
SMILESCOC(OC)C(=O)c1cncn1[C@H](C)c1ccccc1
InChIInChI=1S/C15H18N2O3/c1-11(12-7-5-4-6-8-12)17-10-16-9-13(17)14(18)15(19-2)20-3/h4-11,15H,1-3H3/t11-/m1/s1
InChIKeyAGGHPMWSYBZATH-LLVKDONJSA-N
MW274.32 g/mol
LogP2.29
Rot. Bonds6

About 2,2-dimethoxy-1-[3-[(1R)-1-phenylethyl]imidazol-4-yl]ethanone

2,2-dimethoxy-1-[3-[(1R)-1-phenylethyl]imidazol-4-yl]ethanone (PubChem CID 167321198) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is 2,2-dimethoxy-1-[3-[(1R)-1-phenylethyl]imidazol-4-yl]ethanone.

Molecular Properties

Compound Name2,2-dimethoxy-1-[3-[(1R)-1-phenylethyl]imidazol-4-yl]ethanone
PubChem CID167321198
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name2,2-dimethoxy-1-[3-[(1R)-1-phenylethyl]imidazol-4-yl]ethanone
SMILESCOC(OC)C(=O)c1cncn1[C@H](C)c1ccccc1
InChIInChI=1S/C15H18N2O3/c1-11(12-7-5-4-6-8-12)17-10-16-9-13(17)14(18)15(19-2)20-3/h4-11,15H,1-3H3/t11-/m1/s1
InChIKeyAGGHPMWSYBZATH-LLVKDONJSA-N
XLogP2.29
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-methoxy-1-oxopropan-2-yl] 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 71657703
methoxycarbonyloxymethyl 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 154601739
(4-methoxycarbonylphenyl) 3-(1-phenylethyl)imidazole-4-carboxylate
CID 174872426
[(2R)-4-methoxy-4-oxobutan-2-yl] 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 71657701
[1-(methoxymethyl)cyclopropyl]methyl 3-(1-phenylethyl)imidazole-4-carboxylate
CID 174880490
1-[5-fluoro-3-[(1R)-1-phenylethyl]imidazol-4-yl]-2,2-dimethoxyethanone
CID 167321275
(4-methoxycarbonylcyclohexyl) 3-(1-phenylethyl)imidazole-4-carboxylate
CID 174888037
(3-oxo-2-phenylbutyl) 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 118246219
(2-methyl-3-oxopropyl) 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 129313659
2-methylpent-3-yn-2-yl 3-(1-phenylethyl)imidazole-4-carboxylate
CID 155373647
[(E)-hex-3-en-3-yl] 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 155325874
3-[1-(4-iodophenyl)ethyl]imidazole-4-carboxylic acid
CID 18442038

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethoxy-1-[3-[(1R)-1-phenylethyl]imidazol-4-yl]ethanone?
The IUPAC name of 2,2-dimethoxy-1-[3-[(1R)-1-phenylethyl]imidazol-4-yl]ethanone (CID 167321198) is 2,2-dimethoxy-1-[3-[(1R)-1-phenylethyl]imidazol-4-yl]ethanone.
What is the SMILES notation for 2,2-dimethoxy-1-[3-[(1R)-1-phenylethyl]imidazol-4-yl]ethanone?
The canonical SMILES for 2,2-dimethoxy-1-[3-[(1R)-1-phenylethyl]imidazol-4-yl]ethanone is COC(OC)C(=O)c1cncn1[C@H](C)c1ccccc1.
What is the InChIKey of 2,2-dimethoxy-1-[3-[(1R)-1-phenylethyl]imidazol-4-yl]ethanone?
The InChIKey is AGGHPMWSYBZATH-LLVKDONJSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-11(12-7-5-4-6-8-12)17-10-16-9-13(17)14(18)15(19-2)20-3/h4-11,15H,1-3H3/t11-/m1/s1.
What are the key properties of 2,2-dimethoxy-1-[3-[(1R)-1-phenylethyl]imidazol-4-yl]ethanone?
2,2-dimethoxy-1-[3-[(1R)-1-phenylethyl]imidazol-4-yl]ethanone has a molecular weight of 274.32 g/mol, XLogP of 2.29, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethoxy-1-[3-[(1R)-1-phenylethyl]imidazol-4-yl]ethanone is sourced from PubChem (CID 167321198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).