2,2-dimethoxy-1-[3-[(1R)-1-phenylethyl]imidazol-4-yl]-3-prop-2-enoxypropan-1-one

C19H24N2O4 — CID 167321349

IUPAC2,2-dimethoxy-1-[3-[(1R)-1-phenylethyl]imidazol-4-yl]-3-prop-2-enoxypropan-1-one
SMILESC=CCOCC(OC)(OC)C(=O)c1cncn1[C@H](C)c1ccccc1
InChIInChI=1S/C19H24N2O4/c1-5-11-25-13-19(23-3,24-4)18(22)17-12-20-14-21(17)15(2)16-9-7-6-8-10-16/h5-10,12,14-15H,1,11,13H2,2-4H3/t15-/m1/s1
InChIKeyUAIUFWRLHKFHFY-OAHLLOKOSA-N
MW344.41 g/mol
LogP2.87
Rot. Bonds10

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

2,2-dimethoxy-1-[3-[(1R)-1-phenylethyl]imidazol-4-yl]-3-prop-2-enoxypropan-1-one (PubChem CID 167321349) has the molecular formula C19H24N2O4 and a molecular weight of 344.41 g/mol. Its IUPAC name is 2,2-dimethoxy-1-[3-[(1R)-1-phenylethyl]imidazol-4-yl]-3-prop-2-enoxypropan-1-one.

Molecular Properties

Compound Name2,2-dimethoxy-1-[3-[(1R)-1-phenylethyl]imidazol-4-yl]-3-prop-2-enoxypropan-1-one
PubChem CID167321349
Molecular FormulaC19H24N2O4
Molecular Weight344.41 g/mol
Exact Mass344.17
IUPAC Name2,2-dimethoxy-1-[3-[(1R)-1-phenylethyl]imidazol-4-yl]-3-prop-2-enoxypropan-1-one
SMILESC=CCOCC(OC)(OC)C(=O)c1cncn1[C@H](C)c1ccccc1
InChIInChI=1S/C19H24N2O4/c1-5-11-25-13-19(23-3,24-4)18(22)17-12-20-14-21(17)15(2)16-9-7-6-8-10-16/h5-10,12,14-15H,1,11,13H2,2-4H3/t15-/m1/s1
InChIKeyUAIUFWRLHKFHFY-OAHLLOKOSA-N
XLogP2.87
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethoxy-1-[3-[(1R)-1-phenylethyl]imidazol-4-yl]ethanone
CID 167321198
methoxycarbonyloxymethyl 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 154601739
(2-methyl-3-oxopropyl) 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 129313659
[(2S)-1-methoxy-1-oxopropan-2-yl] 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 71657703
[(E)-hex-3-en-3-yl] 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 155325874
[(2R)-4-methoxy-4-oxobutan-2-yl] 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 71657701
2-but-2-ynoxy-1-[3-[(1R)-1-phenylethyl]imidazol-4-yl]ethanone
CID 167321279
methyl 1-[[2-oxo-2-[3-[(1R)-1-phenylethyl]imidazol-4-yl]ethoxy]methyl]cyclohexane-1-carboxylate
CID 130470370
(3-oxo-2-phenylbutyl) 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 118246219
(2-methyl-1-propan-2-yloxycarbonyloxypropan-2-yl) 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 141497439
2-(cyclobutylmethoxy)-1-[3-[(1R)-1-phenylethyl]imidazol-4-yl]ethanone
CID 167321339
3-[1-(3,5-dimethoxyphenyl)ethyl]imidazole-4-carboxylic acid
CID 138505747

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethoxy-1-[3-[(1R)-1-phenylethyl]imidazol-4-yl]-3-prop-2-enoxypropan-1-one?
The IUPAC name of 2,2-dimethoxy-1-[3-[(1R)-1-phenylethyl]imidazol-4-yl]-3-prop-2-enoxypropan-1-one (CID 167321349) is 2,2-dimethoxy-1-[3-[(1R)-1-phenylethyl]imidazol-4-yl]-3-prop-2-enoxypropan-1-one.
What is the SMILES notation for 2,2-dimethoxy-1-[3-[(1R)-1-phenylethyl]imidazol-4-yl]-3-prop-2-enoxypropan-1-one?
The canonical SMILES for 2,2-dimethoxy-1-[3-[(1R)-1-phenylethyl]imidazol-4-yl]-3-prop-2-enoxypropan-1-one is C=CCOCC(OC)(OC)C(=O)c1cncn1[C@H](C)c1ccccc1.
What is the InChIKey of 2,2-dimethoxy-1-[3-[(1R)-1-phenylethyl]imidazol-4-yl]-3-prop-2-enoxypropan-1-one?
The InChIKey is UAIUFWRLHKFHFY-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H24N2O4/c1-5-11-25-13-19(23-3,24-4)18(22)17-12-20-14-21(17)15(2)16-9-7-6-8-10-16/h5-10,12,14-15H,1,11,13H2,2-4H3/t15-/m1/s1.
What are the key properties of 2,2-dimethoxy-1-[3-[(1R)-1-phenylethyl]imidazol-4-yl]-3-prop-2-enoxypropan-1-one?
2,2-dimethoxy-1-[3-[(1R)-1-phenylethyl]imidazol-4-yl]-3-prop-2-enoxypropan-1-one has a molecular weight of 344.41 g/mol, XLogP of 2.87, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethoxy-1-[3-[(1R)-1-phenylethyl]imidazol-4-yl]-3-prop-2-enoxypropan-1-one is sourced from PubChem (CID 167321349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).