3-(3,4-dihydroxyphenyl)-N-(4-hydroxy-2-methylphenyl)-2-methylpropanamide

C17H19NO4 — CID 84578793

IUPAC3-(3,4-dihydroxyphenyl)-N-(4-hydroxy-2-methylphenyl)-2-methylpropanamide
SMILESCc1cc(O)ccc1NC(=O)C(C)Cc1ccc(O)c(O)c1
InChIInChI=1S/C17H19NO4/c1-10-8-13(19)4-5-14(10)18-17(22)11(2)7-12-3-6-15(20)16(21)9-12/h3-6,8-9,11,19-21H,7H2,1-2H3,(H,18,22)
InChIKeyASKZHXUMHWMQTN-UHFFFAOYSA-N
MW301.34 g/mol
LogP2.93
Rot. Bonds4

About 3-(3,4-dihydroxyphenyl)-N-(4-hydroxy-2-methylphenyl)-2-methylpropanamide

3-(3,4-dihydroxyphenyl)-N-(4-hydroxy-2-methylphenyl)-2-methylpropanamide (PubChem CID 84578793) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is 3-(3,4-dihydroxyphenyl)-N-(4-hydroxy-2-methylphenyl)-2-methylpropanamide.

Molecular Properties

Compound Name3-(3,4-dihydroxyphenyl)-N-(4-hydroxy-2-methylphenyl)-2-methylpropanamide
PubChem CID84578793
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Name3-(3,4-dihydroxyphenyl)-N-(4-hydroxy-2-methylphenyl)-2-methylpropanamide
SMILESCc1cc(O)ccc1NC(=O)C(C)Cc1ccc(O)c(O)c1
InChIInChI=1S/C17H19NO4/c1-10-8-13(19)4-5-14(10)18-17(22)11(2)7-12-3-6-15(20)16(21)9-12/h3-6,8-9,11,19-21H,7H2,1-2H3,(H,18,22)
InChIKeyASKZHXUMHWMQTN-UHFFFAOYSA-N
XLogP2.93
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 52.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4-dimethoxyphenyl)-N-(4-hydroxy-2-methylphenyl)-2-methylpropanamide
CID 84575925
3-(3,4-dihydroxyphenyl)-N-(3,4-dimethylphenyl)-2-methylpropanamide
CID 84578297
3-(3,4-dihydroxyphenyl)-2-methyl-N-(5-methyl-1H-pyrazol-4-yl)propanamide
CID 112521695
5-amino-N-(4-hydroxy-2-methylphenyl)-2-methylpentanamide
CID 104685172
3-(3,4-dihydroxyphenyl)-2-methyl-N-(4-sulfamoylphenyl)propanamide
CID 84578792
(2S)-2-amino-N-(4-hydroxy-2-methylphenyl)-3-phenylpropanamide
CID 78995809
3-(3,4-dihydroxyphenyl)-2-methyl-N-quinolin-8-ylpropanamide
CID 84578370
4-(3,4-dihydroxyphenyl)-3-methylbutan-2-one
CID 77410272
N-[3-(3,4-dihydroxyphenyl)-1-(2-methylanilino)-1-oxopropan-2-yl]benzamide
CID 118296421
3-(3,4-dihydroxyphenyl)-2-(2-methylpropanoylamino)propanoic acid
CID 61069314
N-(1,3-benzothiazol-6-yl)-3-(3,4-dihydroxyphenyl)-2-methylpropanamide
CID 112525772
(2S)-3-(3,4-dihydroxyphenyl)-2-[2-(methylamino)propanoylamino]propanoic acid
CID 62638802

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydroxyphenyl)-N-(4-hydroxy-2-methylphenyl)-2-methylpropanamide?
The IUPAC name of 3-(3,4-dihydroxyphenyl)-N-(4-hydroxy-2-methylphenyl)-2-methylpropanamide (CID 84578793) is 3-(3,4-dihydroxyphenyl)-N-(4-hydroxy-2-methylphenyl)-2-methylpropanamide.
What is the SMILES notation for 3-(3,4-dihydroxyphenyl)-N-(4-hydroxy-2-methylphenyl)-2-methylpropanamide?
The canonical SMILES for 3-(3,4-dihydroxyphenyl)-N-(4-hydroxy-2-methylphenyl)-2-methylpropanamide is Cc1cc(O)ccc1NC(=O)C(C)Cc1ccc(O)c(O)c1.
What is the InChIKey of 3-(3,4-dihydroxyphenyl)-N-(4-hydroxy-2-methylphenyl)-2-methylpropanamide?
The InChIKey is ASKZHXUMHWMQTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4/c1-10-8-13(19)4-5-14(10)18-17(22)11(2)7-12-3-6-15(20)16(21)9-12/h3-6,8-9,11,19-21H,7H2,1-2H3,(H,18,22).
What are the key properties of 3-(3,4-dihydroxyphenyl)-N-(4-hydroxy-2-methylphenyl)-2-methylpropanamide?
3-(3,4-dihydroxyphenyl)-N-(4-hydroxy-2-methylphenyl)-2-methylpropanamide has a molecular weight of 301.34 g/mol, XLogP of 2.93, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydroxyphenyl)-N-(4-hydroxy-2-methylphenyl)-2-methylpropanamide is sourced from PubChem (CID 84578793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).