N-[1-(3,4-dihydroxyphenyl)propan-2-yl]-5-propan-2-yl-1,2-oxazole-3-carboxamide

C16H20N2O4 — CID 86798513

IUPACN-[1-(3,4-dihydroxyphenyl)propan-2-yl]-5-propan-2-yl-1,2-oxazole-3-carboxamide
SMILESCC(Cc1ccc(O)c(O)c1)NC(=O)c1cc(C(C)C)on1
InChIInChI=1S/C16H20N2O4/c1-9(2)15-8-12(18-22-15)16(21)17-10(3)6-11-4-5-13(19)14(20)7-11/h4-5,7-10,19-20H,6H2,1-3H3,(H,17,21)
InChIKeyJIWBZVGMFRHSOY-UHFFFAOYSA-N
MW304.35 g/mol
LogP2.57
Rot. Bonds5

About N-[1-(3,4-dihydroxyphenyl)propan-2-yl]-5-propan-2-yl-1,2-oxazole-3-carboxamide

N-[1-(3,4-dihydroxyphenyl)propan-2-yl]-5-propan-2-yl-1,2-oxazole-3-carboxamide (PubChem CID 86798513) has the molecular formula C16H20N2O4 and a molecular weight of 304.35 g/mol. Its IUPAC name is N-[1-(3,4-dihydroxyphenyl)propan-2-yl]-5-propan-2-yl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[1-(3,4-dihydroxyphenyl)propan-2-yl]-5-propan-2-yl-1,2-oxazole-3-carboxamide
PubChem CID86798513
Molecular FormulaC16H20N2O4
Molecular Weight304.35 g/mol
Exact Mass304.14
IUPAC NameN-[1-(3,4-dihydroxyphenyl)propan-2-yl]-5-propan-2-yl-1,2-oxazole-3-carboxamide
SMILESCC(Cc1ccc(O)c(O)c1)NC(=O)c1cc(C(C)C)on1
InChIInChI=1S/C16H20N2O4/c1-9(2)15-8-12(18-22-15)16(21)17-10(3)6-11-4-5-13(19)14(20)7-11/h4-5,7-10,19-20H,6H2,1-3H3,(H,17,21)
InChIKeyJIWBZVGMFRHSOY-UHFFFAOYSA-N
XLogP2.57
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

5-methyl-N-(1-phenylpropan-2-yl)-1,2-oxazole-3-carboxamide
CID 176958817
3-[1-(4-fluorophenyl)propan-2-ylcarbamoyl]-1,2-oxazole-5-carboxylic acid
CID 107369608
N-methyl-5-propan-2-yl-1,2-oxazole-3-carboxamide
CID 59232393
N-[1-(3,4-dihydroxyphenyl)propan-2-yl]-4,4-difluorocyclohexane-1-carboxamide
CID 86798519
N-[(2S)-1-(3,4-dihydroxyphenyl)propan-2-yl]-2-naphthalen-1-ylacetamide
CID 97352026
4-(3,4-dihydroxyphenyl)-3-methylbutan-2-one
CID 77410272
3-[1-(5-methylthiophen-2-yl)propan-2-ylcarbamoyl]-1,2-oxazole-5-carboxylic acid
CID 107369708
N-(3-aminopropyl)-5-propan-2-yl-1,2-oxazole-3-carboxamide
CID 110833086
3-(3,4-dihydroxyphenyl)-2-(1,2-oxazole-5-carbonylamino)propanoic acid
CID 61070986
N-[1-(3,4-dihydroxyphenyl)-3-oxobutan-2-yl]acetamide
CID 59760615
N-(2,6-dimethylphenyl)-5-propan-2-yl-1,2-oxazole-3-carboxamide
CID 3076174
N-(3,4-dimethylphenyl)-5-propan-2-yl-1,2-oxazole-3-carboxamide
CID 17253289

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dihydroxyphenyl)propan-2-yl]-5-propan-2-yl-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[1-(3,4-dihydroxyphenyl)propan-2-yl]-5-propan-2-yl-1,2-oxazole-3-carboxamide (CID 86798513) is N-[1-(3,4-dihydroxyphenyl)propan-2-yl]-5-propan-2-yl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[1-(3,4-dihydroxyphenyl)propan-2-yl]-5-propan-2-yl-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[1-(3,4-dihydroxyphenyl)propan-2-yl]-5-propan-2-yl-1,2-oxazole-3-carboxamide is CC(Cc1ccc(O)c(O)c1)NC(=O)c1cc(C(C)C)on1.
What is the InChIKey of N-[1-(3,4-dihydroxyphenyl)propan-2-yl]-5-propan-2-yl-1,2-oxazole-3-carboxamide?
The InChIKey is JIWBZVGMFRHSOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4/c1-9(2)15-8-12(18-22-15)16(21)17-10(3)6-11-4-5-13(19)14(20)7-11/h4-5,7-10,19-20H,6H2,1-3H3,(H,17,21).
What are the key properties of N-[1-(3,4-dihydroxyphenyl)propan-2-yl]-5-propan-2-yl-1,2-oxazole-3-carboxamide?
N-[1-(3,4-dihydroxyphenyl)propan-2-yl]-5-propan-2-yl-1,2-oxazole-3-carboxamide has a molecular weight of 304.35 g/mol, XLogP of 2.57, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-dihydroxyphenyl)propan-2-yl]-5-propan-2-yl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 86798513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).