N-(1,4-dioxan-2-ylmethyl)-3,4-dihydroxybenzamide

C12H15NO5 — CID 113358419

IUPACN-(1,4-dioxan-2-ylmethyl)-3,4-dihydroxybenzamide
SMILESO=C(NCC1COCCO1)c1ccc(O)c(O)c1
InChIInChI=1S/C12H15NO5/c14-10-2-1-8(5-11(10)15)12(16)13-6-9-7-17-3-4-18-9/h1-2,5,9,14-15H,3-4,6-7H2,(H,13,16)
InChIKeyZXHZOCYGDXRPIM-UHFFFAOYSA-N
MW253.25 g/mol
LogP0.24
Rot. Bonds3

About N-(1,4-dioxan-2-ylmethyl)-3,4-dihydroxybenzamide

N-(1,4-dioxan-2-ylmethyl)-3,4-dihydroxybenzamide (PubChem CID 113358419) has the molecular formula C12H15NO5 and a molecular weight of 253.25 g/mol. Its IUPAC name is N-(1,4-dioxan-2-ylmethyl)-3,4-dihydroxybenzamide.

Molecular Properties

Compound NameN-(1,4-dioxan-2-ylmethyl)-3,4-dihydroxybenzamide
PubChem CID113358419
Molecular FormulaC12H15NO5
Molecular Weight253.25 g/mol
Exact Mass253.10
IUPAC NameN-(1,4-dioxan-2-ylmethyl)-3,4-dihydroxybenzamide
SMILESO=C(NCC1COCCO1)c1ccc(O)c(O)c1
InChIInChI=1S/C12H15NO5/c14-10-2-1-8(5-11(10)15)12(16)13-6-9-7-17-3-4-18-9/h1-2,5,9,14-15H,3-4,6-7H2,(H,13,16)
InChIKeyZXHZOCYGDXRPIM-UHFFFAOYSA-N
XLogP0.24
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 50.24
H-Bond Donors ≤ 53
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-(1,4-dioxan-2-ylmethyl)-1,2,3,4-tetrahydroquinoxaline-6-carboxamide
CID 104614671
3-bromo-N-(1,4-dioxan-2-ylmethyl)benzamide
CID 54908965
N-(1,4-dioxan-2-ylmethyl)-3-sulfanylbenzamide
CID 107023717
4-carbamothioyl-N-(1,4-dioxan-2-ylmethyl)benzamide
CID 54908262
N-(1,4-dioxan-2-ylmethyl)-2-hydroxybenzamide
CID 54908963
4-(aminomethyl)-N-(1,4-dioxan-2-ylmethyl)benzamide;hydrochloride
CID 119295756
4-chloro-N-(1,4-dioxan-2-ylmethyl)-2-hydroxybenzamide
CID 54908530
6-chloro-N-(1,4-dioxan-2-ylmethyl)pyridine-3-carboxamide
CID 54908916
N-(1,4-dioxan-2-ylmethyl)-1,2,3,4-tetrahydroquinoline-6-carboxamide
CID 61024481
N-(1,4-dioxan-2-ylmethyl)-2,4-dimethylbenzamide;ethane
CID 178150014
N-(1,4-dioxan-2-ylmethyl)-3-hydroxy-2-methylbenzamide
CID 82829560
3-[3-(1,4-dioxan-2-ylmethylcarbamoyl)phenyl]prop-2-enoic acid
CID 76907237

Frequently Asked Questions

What is the IUPAC name of N-(1,4-dioxan-2-ylmethyl)-3,4-dihydroxybenzamide?
The IUPAC name of N-(1,4-dioxan-2-ylmethyl)-3,4-dihydroxybenzamide (CID 113358419) is N-(1,4-dioxan-2-ylmethyl)-3,4-dihydroxybenzamide.
What is the SMILES notation for N-(1,4-dioxan-2-ylmethyl)-3,4-dihydroxybenzamide?
The canonical SMILES for N-(1,4-dioxan-2-ylmethyl)-3,4-dihydroxybenzamide is O=C(NCC1COCCO1)c1ccc(O)c(O)c1.
What is the InChIKey of N-(1,4-dioxan-2-ylmethyl)-3,4-dihydroxybenzamide?
The InChIKey is ZXHZOCYGDXRPIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5/c14-10-2-1-8(5-11(10)15)12(16)13-6-9-7-17-3-4-18-9/h1-2,5,9,14-15H,3-4,6-7H2,(H,13,16).
What are the key properties of N-(1,4-dioxan-2-ylmethyl)-3,4-dihydroxybenzamide?
N-(1,4-dioxan-2-ylmethyl)-3,4-dihydroxybenzamide has a molecular weight of 253.25 g/mol, XLogP of 0.24, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,4-dioxan-2-ylmethyl)-3,4-dihydroxybenzamide is sourced from PubChem (CID 113358419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).