N-(3-methylphenyl)-3-(2,3,4-trihydroxyphenyl)propanamide

C16H17NO4 — CID 59819841

IUPACN-(3-methylphenyl)-3-(2,3,4-trihydroxyphenyl)propanamide
SMILESCc1cccc(NC(=O)CCc2ccc(O)c(O)c2O)c1
InChIInChI=1S/C16H17NO4/c1-10-3-2-4-12(9-10)17-14(19)8-6-11-5-7-13(18)16(21)15(11)20/h2-5,7,9,18,20-21H,6,8H2,1H3,(H,17,19)
InChIKeyBOZSBCIHCBZDOR-UHFFFAOYSA-N
MW287.31 g/mol
LogP2.68
Rot. Bonds4

About N-(3-methylphenyl)-3-(2,3,4-trihydroxyphenyl)propanamide

N-(3-methylphenyl)-3-(2,3,4-trihydroxyphenyl)propanamide (PubChem CID 59819841) has the molecular formula C16H17NO4 and a molecular weight of 287.31 g/mol. Its IUPAC name is N-(3-methylphenyl)-3-(2,3,4-trihydroxyphenyl)propanamide.

Molecular Properties

Compound NameN-(3-methylphenyl)-3-(2,3,4-trihydroxyphenyl)propanamide
PubChem CID59819841
Molecular FormulaC16H17NO4
Molecular Weight287.31 g/mol
Exact Mass287.12
IUPAC NameN-(3-methylphenyl)-3-(2,3,4-trihydroxyphenyl)propanamide
SMILESCc1cccc(NC(=O)CCc2ccc(O)c(O)c2O)c1
InChIInChI=1S/C16H17NO4/c1-10-3-2-4-12(9-10)17-14(19)8-6-11-5-7-13(18)16(21)15(11)20/h2-5,7,9,18,20-21H,6,8H2,1H3,(H,17,19)
InChIKeyBOZSBCIHCBZDOR-UHFFFAOYSA-N
XLogP2.68
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 52.68
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'}

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Related Compounds

4-hydroxy-N-(3-methylphenyl)butanamide
CID 11367548
3-(2,6-dimethoxyphenyl)-N-(3-methylphenyl)propanamide
CID 100789387
3-(6-methyl-2-oxo-1H-quinolin-3-yl)-N-(3-methylphenyl)propanamide
CID 110331249
3-acetamido-N-(3-methylphenyl)propanamide
CID 47097671
3-[3-(2,4-dimethylphenyl)propanoylamino]-N-methylbenzamide
CID 24620392
N-(3-methylphenyl)-4-oxo-4-phenylbutanamide
CID 7779680
N-(3-methylphenyl)hex-4-ynamide
CID 71177408
2-[4-(aminomethyl)phenyl]-N-(3-methylphenyl)acetamide
CID 63590654
N-(3,5-dichloro-4-hydroxyphenyl)-3-(3-methylphenyl)propanamide
CID 82881123
3-[3-(2,3-dihydroxy-4-nitrophenyl)propanoylamino]benzoic acid
CID 59594858
N-(3-methylphenyl)acetamide
CID 10843
3-(4-bromoanilino)-N-(3-methylphenyl)propanamide
CID 109034162

Frequently Asked Questions

What is the IUPAC name of N-(3-methylphenyl)-3-(2,3,4-trihydroxyphenyl)propanamide?
The IUPAC name of N-(3-methylphenyl)-3-(2,3,4-trihydroxyphenyl)propanamide (CID 59819841) is N-(3-methylphenyl)-3-(2,3,4-trihydroxyphenyl)propanamide.
What is the SMILES notation for N-(3-methylphenyl)-3-(2,3,4-trihydroxyphenyl)propanamide?
The canonical SMILES for N-(3-methylphenyl)-3-(2,3,4-trihydroxyphenyl)propanamide is Cc1cccc(NC(=O)CCc2ccc(O)c(O)c2O)c1.
What is the InChIKey of N-(3-methylphenyl)-3-(2,3,4-trihydroxyphenyl)propanamide?
The InChIKey is BOZSBCIHCBZDOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4/c1-10-3-2-4-12(9-10)17-14(19)8-6-11-5-7-13(18)16(21)15(11)20/h2-5,7,9,18,20-21H,6,8H2,1H3,(H,17,19).
What are the key properties of N-(3-methylphenyl)-3-(2,3,4-trihydroxyphenyl)propanamide?
N-(3-methylphenyl)-3-(2,3,4-trihydroxyphenyl)propanamide has a molecular weight of 287.31 g/mol, XLogP of 2.68, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylphenyl)-3-(2,3,4-trihydroxyphenyl)propanamide is sourced from PubChem (CID 59819841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).