4,5-dimethyl-1-[(1S)-1-phenylethyl]-3-propanoylimidazol-2-one

C16H20N2O2 — CID 122215398

IUPAC4,5-dimethyl-1-[(1S)-1-phenylethyl]-3-propanoylimidazol-2-one
SMILESCCC(=O)n1c(C)c(C)n([C@@H](C)c2ccccc2)c1=O
InChIInChI=1S/C16H20N2O2/c1-5-15(19)18-12(3)11(2)17(16(18)20)13(4)14-9-7-6-8-10-14/h6-10,13H,5H2,1-4H3/t13-/m0/s1
InChIKeyPNHUBRWOAVTEDD-ZDUSSCGKSA-N
MW272.35 g/mol
LogP2.93
Rot. Bonds3

About 4,5-dimethyl-1-[(1S)-1-phenylethyl]-3-propanoylimidazol-2-one

4,5-dimethyl-1-[(1S)-1-phenylethyl]-3-propanoylimidazol-2-one (PubChem CID 122215398) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is 4,5-dimethyl-1-[(1S)-1-phenylethyl]-3-propanoylimidazol-2-one.

Molecular Properties

Compound Name4,5-dimethyl-1-[(1S)-1-phenylethyl]-3-propanoylimidazol-2-one
PubChem CID122215398
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name4,5-dimethyl-1-[(1S)-1-phenylethyl]-3-propanoylimidazol-2-one
SMILESCCC(=O)n1c(C)c(C)n([C@@H](C)c2ccccc2)c1=O
InChIInChI=1S/C16H20N2O2/c1-5-15(19)18-12(3)11(2)17(16(18)20)13(4)14-9-7-6-8-10-14/h6-10,13H,5H2,1-4H3/t13-/m0/s1
InChIKeyPNHUBRWOAVTEDD-ZDUSSCGKSA-N
XLogP2.93
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[5-methyl-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43149445
6-[(1S)-1-phenylethyl]benzo[d][2]benzazepine-5,7-dione
CID 12914074
2,6-bis[(1S)-1-phenylethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 1226046
4-hydroxy-6-methyl-1-(1-phenylethyl)pyridin-2-one
CID 152779627
5-ethyl-6-hydroxy-1-(1-phenylethyl)pyrimidine-2,4-dione
CID 112598276
4,5-dihydroxy-3-(1-phenylethyl)-1H-imidazol-2-one
CID 91177320
ethyl 3-[(1S)-1-phenylethyl]-2-sulfanylidene-1H-imidazole-4-carboxylate
CID 1201653
dimethyl 5-methyl-1-(1-phenylethyl)pyrrole-2,4-dicarboxylate
CID 12027886
ethyl 2-chloro-3-(1-phenylethyl)imidazole-4-carboxylate
CID 145288794
1-fluoro-1-phenylbutan-2-one
CID 90470836
4,7,8-trimethyl-6-(1-phenylethyl)-2-propylpurino[7,8-a]imidazole-1,3-dione
CID 16614361
[2-[2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrol-3-yl]-2-oxoethyl]-ethyl-[2-(ethylamino)-2-oxoethyl]azanium
CID 8682843

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-1-[(1S)-1-phenylethyl]-3-propanoylimidazol-2-one?
The IUPAC name of 4,5-dimethyl-1-[(1S)-1-phenylethyl]-3-propanoylimidazol-2-one (CID 122215398) is 4,5-dimethyl-1-[(1S)-1-phenylethyl]-3-propanoylimidazol-2-one.
What is the SMILES notation for 4,5-dimethyl-1-[(1S)-1-phenylethyl]-3-propanoylimidazol-2-one?
The canonical SMILES for 4,5-dimethyl-1-[(1S)-1-phenylethyl]-3-propanoylimidazol-2-one is CCC(=O)n1c(C)c(C)n([C@@H](C)c2ccccc2)c1=O.
What is the InChIKey of 4,5-dimethyl-1-[(1S)-1-phenylethyl]-3-propanoylimidazol-2-one?
The InChIKey is PNHUBRWOAVTEDD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-5-15(19)18-12(3)11(2)17(16(18)20)13(4)14-9-7-6-8-10-14/h6-10,13H,5H2,1-4H3/t13-/m0/s1.
What are the key properties of 4,5-dimethyl-1-[(1S)-1-phenylethyl]-3-propanoylimidazol-2-one?
4,5-dimethyl-1-[(1S)-1-phenylethyl]-3-propanoylimidazol-2-one has a molecular weight of 272.35 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-1-[(1S)-1-phenylethyl]-3-propanoylimidazol-2-one is sourced from PubChem (CID 122215398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).