N-(4-ethylphenyl)-3,4-dihydroxy-N-methylbenzamide

C16H17NO3 — CID 107728488

IUPACN-(4-ethylphenyl)-3,4-dihydroxy-N-methylbenzamide
SMILESCCc1ccc(N(C)C(=O)c2ccc(O)c(O)c2)cc1
InChIInChI=1S/C16H17NO3/c1-3-11-4-7-13(8-5-11)17(2)16(20)12-6-9-14(18)15(19)10-12/h4-10,18-19H,3H2,1-2H3
InChIKeyUBPZUSMWHSPZPT-UHFFFAOYSA-N
MW271.32 g/mol
LogP2.94
Rot. Bonds3

About N-(4-ethylphenyl)-3,4-dihydroxy-N-methylbenzamide

N-(4-ethylphenyl)-3,4-dihydroxy-N-methylbenzamide (PubChem CID 107728488) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is N-(4-ethylphenyl)-3,4-dihydroxy-N-methylbenzamide.

Molecular Properties

Compound NameN-(4-ethylphenyl)-3,4-dihydroxy-N-methylbenzamide
PubChem CID107728488
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC NameN-(4-ethylphenyl)-3,4-dihydroxy-N-methylbenzamide
SMILESCCc1ccc(N(C)C(=O)c2ccc(O)c(O)c2)cc1
InChIInChI=1S/C16H17NO3/c1-3-11-4-7-13(8-5-11)17(2)16(20)12-6-9-14(18)15(19)10-12/h4-10,18-19H,3H2,1-2H3
InChIKeyUBPZUSMWHSPZPT-UHFFFAOYSA-N
XLogP2.94
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 52.94
H-Bond Donors ≤ 52
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

3,4-dihydroxy-N-methyl-N-phenylbenzamide
CID 113199261
4-[(4-ethylphenyl)-methylcarbamoyl]benzoic acid
CID 62004416
N-(4-fluorophenyl)-3,4-dihydroxy-N-methylbenzamide
CID 103956579
N-(4-aminophenyl)-4-ethyl-N-methylbenzamide
CID 28894052
3-amino-4-bromo-N-(4-ethylphenyl)-N-methylbenzamide
CID 62003107
3,4-dihydroxy-N-(3-hydroxyphenyl)-N-methylbenzamide
CID 107735623
3-amino-N-(4-ethylphenyl)-4-methoxy-N-methylbenzamide
CID 62004047
N-(4-ethylphenyl)-5-iodo-N-methylthiophene-3-carboxamide
CID 79692778
2-amino-6-chloro-N-(4-ethylphenyl)-N-methylpyridine-4-carboxamide
CID 62161111
ethane;N-ethyl-3,4-dihydroxy-N-methylbenzamide
CID 144926311
N-(4-ethylphenyl)-2-fluoro-6-hydroxy-N-methylbenzamide
CID 107015209
N-(4-ethylphenyl)-2-hydroxy-4-methoxy-N-methylbenzamide
CID 62003405

Frequently Asked Questions

What is the IUPAC name of N-(4-ethylphenyl)-3,4-dihydroxy-N-methylbenzamide?
The IUPAC name of N-(4-ethylphenyl)-3,4-dihydroxy-N-methylbenzamide (CID 107728488) is N-(4-ethylphenyl)-3,4-dihydroxy-N-methylbenzamide.
What is the SMILES notation for N-(4-ethylphenyl)-3,4-dihydroxy-N-methylbenzamide?
The canonical SMILES for N-(4-ethylphenyl)-3,4-dihydroxy-N-methylbenzamide is CCc1ccc(N(C)C(=O)c2ccc(O)c(O)c2)cc1.
What is the InChIKey of N-(4-ethylphenyl)-3,4-dihydroxy-N-methylbenzamide?
The InChIKey is UBPZUSMWHSPZPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3/c1-3-11-4-7-13(8-5-11)17(2)16(20)12-6-9-14(18)15(19)10-12/h4-10,18-19H,3H2,1-2H3.
What are the key properties of N-(4-ethylphenyl)-3,4-dihydroxy-N-methylbenzamide?
N-(4-ethylphenyl)-3,4-dihydroxy-N-methylbenzamide has a molecular weight of 271.32 g/mol, XLogP of 2.94, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethylphenyl)-3,4-dihydroxy-N-methylbenzamide is sourced from PubChem (CID 107728488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).