5-amino-4-[(1E)-2-(3,5-dimethyl-1,2-oxazol-4-yl)buta-1,3-dienyl]-3-(1-phenylethyl)-1H-imidazol-2-one

C20H22N4O2 — CID 163793964

IUPAC5-amino-4-[(1E)-2-(3,5-dimethyl-1,2-oxazol-4-yl)buta-1,3-dienyl]-3-(1-phenylethyl)-1H-imidazol-2-one
SMILESC=C/C(=C\c1c(N)[nH]c(=O)n1C(C)c1ccccc1)c1c(C)noc1C
InChIInChI=1S/C20H22N4O2/c1-5-15(18-12(2)23-26-14(18)4)11-17-19(21)22-20(25)24(17)13(3)16-9-7-6-8-10-16/h5-11,13H,1,21H2,2-4H3,(H,22,25)/b15-11+
InChIKeyMZDZRSHHBMCOFO-RVDMUPIBSA-N
MW350.42 g/mol
LogP3.70
Rot. Bonds5

About 5-amino-4-[(1E)-2-(3,5-dimethyl-1,2-oxazol-4-yl)buta-1,3-dienyl]-3-(1-phenylethyl)-1H-imidazol-2-one

5-amino-4-[(1E)-2-(3,5-dimethyl-1,2-oxazol-4-yl)buta-1,3-dienyl]-3-(1-phenylethyl)-1H-imidazol-2-one (PubChem CID 163793964) has the molecular formula C20H22N4O2 and a molecular weight of 350.42 g/mol. Its IUPAC name is 5-amino-4-[(1E)-2-(3,5-dimethyl-1,2-oxazol-4-yl)buta-1,3-dienyl]-3-(1-phenylethyl)-1H-imidazol-2-one.

Molecular Properties

Compound Name5-amino-4-[(1E)-2-(3,5-dimethyl-1,2-oxazol-4-yl)buta-1,3-dienyl]-3-(1-phenylethyl)-1H-imidazol-2-one
PubChem CID163793964
Molecular FormulaC20H22N4O2
Molecular Weight350.42 g/mol
Exact Mass350.17
IUPAC Name5-amino-4-[(1E)-2-(3,5-dimethyl-1,2-oxazol-4-yl)buta-1,3-dienyl]-3-(1-phenylethyl)-1H-imidazol-2-one
SMILESC=C/C(=C\c1c(N)[nH]c(=O)n1C(C)c1ccccc1)c1c(C)noc1C
InChIInChI=1S/C20H22N4O2/c1-5-15(18-12(2)23-26-14(18)4)11-17-19(21)22-20(25)24(17)13(3)16-9-7-6-8-10-16/h5-11,13H,1,21H2,2-4H3,(H,22,25)/b15-11+
InChIKeyMZDZRSHHBMCOFO-RVDMUPIBSA-N
XLogP3.70
TPSA89.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-4-[(1E)-2-(3,5-dimethyl-1,2-oxazol-4-yl)buta-1,3-dienyl]-3-(1-phenylethyl)-1H-imidazol-2-one?
The IUPAC name of 5-amino-4-[(1E)-2-(3,5-dimethyl-1,2-oxazol-4-yl)buta-1,3-dienyl]-3-(1-phenylethyl)-1H-imidazol-2-one (CID 163793964) is 5-amino-4-[(1E)-2-(3,5-dimethyl-1,2-oxazol-4-yl)buta-1,3-dienyl]-3-(1-phenylethyl)-1H-imidazol-2-one.
What is the SMILES notation for 5-amino-4-[(1E)-2-(3,5-dimethyl-1,2-oxazol-4-yl)buta-1,3-dienyl]-3-(1-phenylethyl)-1H-imidazol-2-one?
The canonical SMILES for 5-amino-4-[(1E)-2-(3,5-dimethyl-1,2-oxazol-4-yl)buta-1,3-dienyl]-3-(1-phenylethyl)-1H-imidazol-2-one is C=C/C(=C\c1c(N)[nH]c(=O)n1C(C)c1ccccc1)c1c(C)noc1C.
What is the InChIKey of 5-amino-4-[(1E)-2-(3,5-dimethyl-1,2-oxazol-4-yl)buta-1,3-dienyl]-3-(1-phenylethyl)-1H-imidazol-2-one?
The InChIKey is MZDZRSHHBMCOFO-RVDMUPIBSA-N. The full InChI is InChI=1S/C20H22N4O2/c1-5-15(18-12(2)23-26-14(18)4)11-17-19(21)22-20(25)24(17)13(3)16-9-7-6-8-10-16/h5-11,13H,1,21H2,2-4H3,(H,22,25)/b15-11+.
What are the key properties of 5-amino-4-[(1E)-2-(3,5-dimethyl-1,2-oxazol-4-yl)buta-1,3-dienyl]-3-(1-phenylethyl)-1H-imidazol-2-one?
5-amino-4-[(1E)-2-(3,5-dimethyl-1,2-oxazol-4-yl)buta-1,3-dienyl]-3-(1-phenylethyl)-1H-imidazol-2-one has a molecular weight of 350.42 g/mol, XLogP of 3.70, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-[(1E)-2-(3,5-dimethyl-1,2-oxazol-4-yl)buta-1,3-dienyl]-3-(1-phenylethyl)-1H-imidazol-2-one is sourced from PubChem (CID 163793964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).