3,4-dihydroxy-N-[1-(2-methylphenyl)ethyl]benzamide

C16H17NO3 — CID 103955435

IUPAC3,4-dihydroxy-N-[1-(2-methylphenyl)ethyl]benzamide
SMILESCc1ccccc1C(C)NC(=O)c1ccc(O)c(O)c1
InChIInChI=1S/C16H17NO3/c1-10-5-3-4-6-13(10)11(2)17-16(20)12-7-8-14(18)15(19)9-12/h3-9,11,18-19H,1-2H3,(H,17,20)
InChIKeyHHXYCUZFFQPQPP-UHFFFAOYSA-N
MW271.32 g/mol
LogP2.90
Rot. Bonds3

About 3,4-dihydroxy-N-[1-(2-methylphenyl)ethyl]benzamide

3,4-dihydroxy-N-[1-(2-methylphenyl)ethyl]benzamide (PubChem CID 103955435) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is 3,4-dihydroxy-N-[1-(2-methylphenyl)ethyl]benzamide.

Molecular Properties

Compound Name3,4-dihydroxy-N-[1-(2-methylphenyl)ethyl]benzamide
PubChem CID103955435
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Name3,4-dihydroxy-N-[1-(2-methylphenyl)ethyl]benzamide
SMILESCc1ccccc1C(C)NC(=O)c1ccc(O)c(O)c1
InChIInChI=1S/C16H17NO3/c1-10-5-3-4-6-13(10)11(2)17-16(20)12-7-8-14(18)15(19)9-12/h3-9,11,18-19H,1-2H3,(H,17,20)
InChIKeyHHXYCUZFFQPQPP-UHFFFAOYSA-N
XLogP2.90
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

3-chloro-4-hydroxy-N-[1-(2-methylphenyl)ethyl]benzamide
CID 18111876
3-hydroxy-N-[1-(2-methylphenyl)ethyl]benzamide
CID 60638374
N-[1-(2-chlorophenyl)ethyl]-3-hydroxy-4-methylbenzamide
CID 60701286
4-N-[1-(2-methylphenyl)ethyl]benzene-1,4-dicarboxamide
CID 51175514
4-ethoxy-3-methyl-N-[1-(2-methylphenyl)ethyl]benzamide
CID 133209826
4-methyl-N-[1-(2-methylphenyl)ethyl]-3-nitrobenzamide
CID 112762357
4-acetamido-N-[(1R)-1-(2-methylphenyl)ethyl]benzamide
CID 51456710
4-(chloromethyl)-N-[(1S)-1-(2-methylphenyl)ethyl]benzamide
CID 81375390
3,5-dimethoxy-4-methyl-N-[1-(2-methylphenyl)ethyl]benzamide
CID 112762358
3-(carbamoylamino)-N-[(1R)-1-(2-methylphenyl)ethyl]benzamide
CID 26309834
N-[1-(2-methylphenyl)ethyl]-3-nitrobenzamide
CID 51149229
4-fluoro-2-hydroxy-N-[1-(2-methylphenyl)ethyl]benzamide
CID 107015172

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-N-[1-(2-methylphenyl)ethyl]benzamide?
The IUPAC name of 3,4-dihydroxy-N-[1-(2-methylphenyl)ethyl]benzamide (CID 103955435) is 3,4-dihydroxy-N-[1-(2-methylphenyl)ethyl]benzamide.
What is the SMILES notation for 3,4-dihydroxy-N-[1-(2-methylphenyl)ethyl]benzamide?
The canonical SMILES for 3,4-dihydroxy-N-[1-(2-methylphenyl)ethyl]benzamide is Cc1ccccc1C(C)NC(=O)c1ccc(O)c(O)c1.
What is the InChIKey of 3,4-dihydroxy-N-[1-(2-methylphenyl)ethyl]benzamide?
The InChIKey is HHXYCUZFFQPQPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3/c1-10-5-3-4-6-13(10)11(2)17-16(20)12-7-8-14(18)15(19)9-12/h3-9,11,18-19H,1-2H3,(H,17,20).
What are the key properties of 3,4-dihydroxy-N-[1-(2-methylphenyl)ethyl]benzamide?
3,4-dihydroxy-N-[1-(2-methylphenyl)ethyl]benzamide has a molecular weight of 271.32 g/mol, XLogP of 2.90, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxy-N-[1-(2-methylphenyl)ethyl]benzamide is sourced from PubChem (CID 103955435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).