N-[(3-ethoxy-4-hydroxyphenyl)methyl]-2,3-dihydroxybenzamide

C16H17NO5 — CID 146301946

IUPACN-[(3-ethoxy-4-hydroxyphenyl)methyl]-2,3-dihydroxybenzamide
SMILESCCOc1cc(CNC(=O)c2cccc(O)c2O)ccc1O
InChIInChI=1S/C16H17NO5/c1-2-22-14-8-10(6-7-12(14)18)9-17-16(21)11-4-3-5-13(19)15(11)20/h3-8,18-20H,2,9H2,1H3,(H,17,21)
InChIKeyKEGAPTLSRGQZLG-UHFFFAOYSA-N
MW303.31 g/mol
LogP2.13
Rot. Bonds5

About N-[(3-ethoxy-4-hydroxyphenyl)methyl]-2,3-dihydroxybenzamide

N-[(3-ethoxy-4-hydroxyphenyl)methyl]-2,3-dihydroxybenzamide (PubChem CID 146301946) has the molecular formula C16H17NO5 and a molecular weight of 303.31 g/mol. Its IUPAC name is N-[(3-ethoxy-4-hydroxyphenyl)methyl]-2,3-dihydroxybenzamide.

Molecular Properties

Compound NameN-[(3-ethoxy-4-hydroxyphenyl)methyl]-2,3-dihydroxybenzamide
PubChem CID146301946
Molecular FormulaC16H17NO5
Molecular Weight303.31 g/mol
Exact Mass303.11
IUPAC NameN-[(3-ethoxy-4-hydroxyphenyl)methyl]-2,3-dihydroxybenzamide
SMILESCCOc1cc(CNC(=O)c2cccc(O)c2O)ccc1O
InChIInChI=1S/C16H17NO5/c1-2-22-14-8-10(6-7-12(14)18)9-17-16(21)11-4-3-5-13(19)15(11)20/h3-8,18-20H,2,9H2,1H3,(H,17,21)
InChIKeyKEGAPTLSRGQZLG-UHFFFAOYSA-N
XLogP2.13
TPSA99.02 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 52.13
H-Bond Donors ≤ 54
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

N-[(3,4-dihydroxyphenyl)methyl]-2,3-dihydroxybenzamide
CID 141325357
N-[(3,4-dimethoxyphenyl)methyl]-2-ethoxybenzamide
CID 17070136
2,3-dihydroxy-N-[(3-methylphenyl)methyl]benzamide
CID 114343999
2-ethoxy-4-(methylaminomethyl)phenol
CID 16776359
N-[(3-aminophenyl)methyl]-2-ethoxybenzamide
CID 62499627
N-[(4-fluoro-3,5-dimethylphenyl)methyl]-2,3-dihydroxybenzamide
CID 114344540
8-hydroxy-N-[(4-hydroxy-3-methoxyphenyl)methyl]quinoline-7-carboxamide
CID 18372541
2-[(3-ethoxy-4-hydroxyphenyl)methylamino]pentanoic acid
CID 65055711
3-[2-[(3-ethoxy-4-hydroxyphenyl)methylamino]ethyl]-1,1-dimethylurea
CID 83110402
N-[[3-(dimethylcarbamoyl)phenyl]methyl]-2-ethoxybenzamide
CID 46415447
N-[(4-butoxy-3-methoxyphenyl)methyl]-2-hydroxybenzamide
CID 39971450
(3-ethoxy-4-hydroxyphenyl)-(2,3,4-trihydroxyphenyl)methanone
CID 122601329

Frequently Asked Questions

What is the IUPAC name of N-[(3-ethoxy-4-hydroxyphenyl)methyl]-2,3-dihydroxybenzamide?
The IUPAC name of N-[(3-ethoxy-4-hydroxyphenyl)methyl]-2,3-dihydroxybenzamide (CID 146301946) is N-[(3-ethoxy-4-hydroxyphenyl)methyl]-2,3-dihydroxybenzamide.
What is the SMILES notation for N-[(3-ethoxy-4-hydroxyphenyl)methyl]-2,3-dihydroxybenzamide?
The canonical SMILES for N-[(3-ethoxy-4-hydroxyphenyl)methyl]-2,3-dihydroxybenzamide is CCOc1cc(CNC(=O)c2cccc(O)c2O)ccc1O.
What is the InChIKey of N-[(3-ethoxy-4-hydroxyphenyl)methyl]-2,3-dihydroxybenzamide?
The InChIKey is KEGAPTLSRGQZLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO5/c1-2-22-14-8-10(6-7-12(14)18)9-17-16(21)11-4-3-5-13(19)15(11)20/h3-8,18-20H,2,9H2,1H3,(H,17,21).
What are the key properties of N-[(3-ethoxy-4-hydroxyphenyl)methyl]-2,3-dihydroxybenzamide?
N-[(3-ethoxy-4-hydroxyphenyl)methyl]-2,3-dihydroxybenzamide has a molecular weight of 303.31 g/mol, XLogP of 2.13, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-ethoxy-4-hydroxyphenyl)methyl]-2,3-dihydroxybenzamide is sourced from PubChem (CID 146301946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).