3,4-dihydroxy-N-(2-hydroxy-4-methoxy-2-methylbutyl)benzamide

C13H19NO5 — CID 103957337

IUPAC3,4-dihydroxy-N-(2-hydroxy-4-methoxy-2-methylbutyl)benzamide
SMILESCOCCC(C)(O)CNC(=O)c1ccc(O)c(O)c1
InChIInChI=1S/C13H19NO5/c1-13(18,5-6-19-2)8-14-12(17)9-3-4-10(15)11(16)7-9/h3-4,7,15-16,18H,5-6,8H2,1-2H3,(H,14,17)
InChIKeyCWGMBBJFQXMWNA-UHFFFAOYSA-N
MW269.30 g/mol
LogP0.62
Rot. Bonds6

About 3,4-dihydroxy-N-(2-hydroxy-4-methoxy-2-methylbutyl)benzamide

3,4-dihydroxy-N-(2-hydroxy-4-methoxy-2-methylbutyl)benzamide (PubChem CID 103957337) has the molecular formula C13H19NO5 and a molecular weight of 269.30 g/mol. Its IUPAC name is 3,4-dihydroxy-N-(2-hydroxy-4-methoxy-2-methylbutyl)benzamide.

Molecular Properties

Compound Name3,4-dihydroxy-N-(2-hydroxy-4-methoxy-2-methylbutyl)benzamide
PubChem CID103957337
Molecular FormulaC13H19NO5
Molecular Weight269.30 g/mol
Exact Mass269.13
IUPAC Name3,4-dihydroxy-N-(2-hydroxy-4-methoxy-2-methylbutyl)benzamide
SMILESCOCCC(C)(O)CNC(=O)c1ccc(O)c(O)c1
InChIInChI=1S/C13H19NO5/c1-13(18,5-6-19-2)8-14-12(17)9-3-4-10(15)11(16)7-9/h3-4,7,15-16,18H,5-6,8H2,1-2H3,(H,14,17)
InChIKeyCWGMBBJFQXMWNA-UHFFFAOYSA-N
XLogP0.62
TPSA99.02 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 50.62
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

4-amino-3-hydroxy-N-(2-hydroxy-4-methoxy-2-methylbutyl)benzamide
CID 106249241
4-fluoro-N-(2-hydroxy-4-methoxy-2-methylbutyl)benzamide
CID 103712736
3-fluoro-N-(2-hydroxy-4-methoxy-2-methylbutyl)-4-methylbenzamide
CID 103712284
3-amino-N-(2-hydroxy-4-methoxy-2-methylbutyl)benzamide
CID 106249245
N-(2-hydroxy-4-methoxy-2-methylbutyl)quinoxaline-6-carboxamide
CID 103712673
3-bromo-N-(2-hydroxy-4-methoxy-2-methylbutyl)-4-methoxybenzamide
CID 103712520
N-(2-hydroxy-4-methoxy-2-methylbutyl)-4-(methoxymethyl)benzamide
CID 103712392
N-(2-hydroxy-4-methoxy-2-methylbutyl)-3,5-dimethylbenzamide
CID 103712743
N-(2-hydroxy-4-methoxy-2-methylbutyl)-2,3-dihydro-1H-indole-5-carboxamide
CID 106254086
N-(3-chloro-2,2-dimethylpropyl)-3,4-dihydroxybenzamide
CID 107729054
N-(2-hydroxy-4-methoxy-2-methylbutyl)-3-(methylsulfanylmethyl)benzamide
CID 103712720
3,4-dihydroxy-N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]benzamide
CID 177473805

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-N-(2-hydroxy-4-methoxy-2-methylbutyl)benzamide?
The IUPAC name of 3,4-dihydroxy-N-(2-hydroxy-4-methoxy-2-methylbutyl)benzamide (CID 103957337) is 3,4-dihydroxy-N-(2-hydroxy-4-methoxy-2-methylbutyl)benzamide.
What is the SMILES notation for 3,4-dihydroxy-N-(2-hydroxy-4-methoxy-2-methylbutyl)benzamide?
The canonical SMILES for 3,4-dihydroxy-N-(2-hydroxy-4-methoxy-2-methylbutyl)benzamide is COCCC(C)(O)CNC(=O)c1ccc(O)c(O)c1.
What is the InChIKey of 3,4-dihydroxy-N-(2-hydroxy-4-methoxy-2-methylbutyl)benzamide?
The InChIKey is CWGMBBJFQXMWNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO5/c1-13(18,5-6-19-2)8-14-12(17)9-3-4-10(15)11(16)7-9/h3-4,7,15-16,18H,5-6,8H2,1-2H3,(H,14,17).
What are the key properties of 3,4-dihydroxy-N-(2-hydroxy-4-methoxy-2-methylbutyl)benzamide?
3,4-dihydroxy-N-(2-hydroxy-4-methoxy-2-methylbutyl)benzamide has a molecular weight of 269.30 g/mol, XLogP of 0.62, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxy-N-(2-hydroxy-4-methoxy-2-methylbutyl)benzamide is sourced from PubChem (CID 103957337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).