3,4-dihydroxy-N-methyl-N-(oxan-4-yl)benzamide

C13H17NO4 — CID 103957367

IUPAC3,4-dihydroxy-N-methyl-N-(oxan-4-yl)benzamide
SMILESCN(C(=O)c1ccc(O)c(O)c1)C1CCOCC1
InChIInChI=1S/C13H17NO4/c1-14(10-4-6-18-7-5-10)13(17)9-2-3-11(15)12(16)8-9/h2-3,8,10,15-16H,4-7H2,1H3
InChIKeyRBWQRLNQXMMTSX-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.35
Rot. Bonds2

About 3,4-dihydroxy-N-methyl-N-(oxan-4-yl)benzamide

3,4-dihydroxy-N-methyl-N-(oxan-4-yl)benzamide (PubChem CID 103957367) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 3,4-dihydroxy-N-methyl-N-(oxan-4-yl)benzamide.

Molecular Properties

Compound Name3,4-dihydroxy-N-methyl-N-(oxan-4-yl)benzamide
PubChem CID103957367
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name3,4-dihydroxy-N-methyl-N-(oxan-4-yl)benzamide
SMILESCN(C(=O)c1ccc(O)c(O)c1)C1CCOCC1
InChIInChI=1S/C13H17NO4/c1-14(10-4-6-18-7-5-10)13(17)9-2-3-11(15)12(16)8-9/h2-3,8,10,15-16H,4-7H2,1H3
InChIKeyRBWQRLNQXMMTSX-UHFFFAOYSA-N
XLogP1.35
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.35
H-Bond Donors ≤ 52
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

3,4-dihydroxy-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
CID 103955316
2-chloro-N-methyl-N-(oxan-4-yl)pyridine-4-carboxamide
CID 43611005
3-amino-4-chloro-N-methyl-N-(oxan-4-yl)benzamide
CID 43610598
N-(azepan-4-yl)-3,4-dihydroxy-N-methylbenzamide
CID 107728861
3-amino-N-methyl-4-nitro-N-(oxan-4-yl)benzamide
CID 62680681
4-(ethylamino)-N-methyl-N-(oxan-4-yl)benzamide
CID 55047025
6-amino-N-methyl-N-(oxan-4-yl)pyridine-3-carboxamide
CID 62156515
3-chloro-N-cycloheptyl-4-hydroxy-N-methylbenzamide
CID 43409239
4-amino-3,5-difluoro-N-methyl-N-(oxan-4-yl)benzamide
CID 55160806
3-hydrazinyl-N-methyl-4-nitro-N-(oxan-4-yl)benzamide
CID 62682884
3-(2-aminoethyl)-N-methyl-N-(oxan-4-yl)benzamide
CID 62591913
N-(4-aminocyclohexyl)-4-hydroxy-N,3-dimethylbenzamide
CID 107672162

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-N-methyl-N-(oxan-4-yl)benzamide?
The IUPAC name of 3,4-dihydroxy-N-methyl-N-(oxan-4-yl)benzamide (CID 103957367) is 3,4-dihydroxy-N-methyl-N-(oxan-4-yl)benzamide.
What is the SMILES notation for 3,4-dihydroxy-N-methyl-N-(oxan-4-yl)benzamide?
The canonical SMILES for 3,4-dihydroxy-N-methyl-N-(oxan-4-yl)benzamide is CN(C(=O)c1ccc(O)c(O)c1)C1CCOCC1.
What is the InChIKey of 3,4-dihydroxy-N-methyl-N-(oxan-4-yl)benzamide?
The InChIKey is RBWQRLNQXMMTSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-14(10-4-6-18-7-5-10)13(17)9-2-3-11(15)12(16)8-9/h2-3,8,10,15-16H,4-7H2,1H3.
What are the key properties of 3,4-dihydroxy-N-methyl-N-(oxan-4-yl)benzamide?
3,4-dihydroxy-N-methyl-N-(oxan-4-yl)benzamide has a molecular weight of 251.28 g/mol, XLogP of 1.35, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxy-N-methyl-N-(oxan-4-yl)benzamide is sourced from PubChem (CID 103957367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).