N-(6-amino-1,3-benzodioxol-5-yl)oxane-3-carboxamide;hydrochloride

C13H17ClN2O4 — CID 119618602

IUPACN-(6-amino-1,3-benzodioxol-5-yl)oxane-3-carboxamide;hydrochloride
SMILESCl.Nc1cc2c(cc1NC(=O)C1CCCOC1)OCO2
InChIInChI=1S/C13H16N2O4.ClH/c14-9-4-11-12(19-7-18-11)5-10(9)15-13(16)8-2-1-3-17-6-8;/h4-5,8H,1-3,6-7,14H2,(H,15,16);1H
InChIKeyYOFQZQCQOBXXIX-UHFFFAOYSA-N
MW300.74 g/mol
LogP1.78
Rot. Bonds2

About N-(6-amino-1,3-benzodioxol-5-yl)oxane-3-carboxamide;hydrochloride

N-(6-amino-1,3-benzodioxol-5-yl)oxane-3-carboxamide;hydrochloride (PubChem CID 119618602) has the molecular formula C13H17ClN2O4 and a molecular weight of 300.74 g/mol. Its IUPAC name is N-(6-amino-1,3-benzodioxol-5-yl)oxane-3-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(6-amino-1,3-benzodioxol-5-yl)oxane-3-carboxamide;hydrochloride
PubChem CID119618602
Molecular FormulaC13H17ClN2O4
Molecular Weight300.74 g/mol
Exact Mass300.09
IUPAC NameN-(6-amino-1,3-benzodioxol-5-yl)oxane-3-carboxamide;hydrochloride
SMILESCl.Nc1cc2c(cc1NC(=O)C1CCCOC1)OCO2
InChIInChI=1S/C13H16N2O4.ClH/c14-9-4-11-12(19-7-18-11)5-10(9)15-13(16)8-2-1-3-17-6-8;/h4-5,8H,1-3,6-7,14H2,(H,15,16);1H
InChIKeyYOFQZQCQOBXXIX-UHFFFAOYSA-N
XLogP1.78
TPSA82.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.74
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)cycloheptanecarboxamide
CID 62585586
N-(6-amino-1,3-benzodioxol-5-yl)-1,4-dioxane-2-carboxamide;hydrochloride
CID 119261098
N-(2-aminophenyl)oxane-3-carboxamide;hydrochloride
CID 119422429
N-(6-amino-1,3-benzodioxol-5-yl)-5-methyloxolane-3-carboxamide
CID 114824227
N-(6-amino-1,3-benzodioxol-5-yl)adamantane-2-carboxamide;hydrochloride
CID 119618672
N-(6-amino-1,3-benzodioxol-5-yl)-1-cyclopentyl-5-oxopyrrolidine-3-carboxamide
CID 119618091
N-(6-amino-1,3-benzodioxol-5-yl)-1-benzoylpiperidine-3-carboxamide;hydrochloride
CID 119618964
N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)oxolane-2-carboxamide
CID 43548175
N-(6-amino-1,3-benzodioxol-5-yl)-1-methyl-5-oxopyrrolidine-3-carboxamide;hydrochloride
CID 119618569
N-(6-amino-1,3-benzodioxol-5-yl)-1-(2-methylbutanoyl)piperidine-3-carboxamide;hydrochloride
CID 119618169
N-(6-amino-1,3-benzodioxol-5-yl)-1-(4-fluorobenzoyl)piperidine-3-carboxamide;hydrochloride
CID 119617969
N-(6-amino-1,3-benzodioxol-5-yl)-1-(4-methylbenzoyl)piperidine-3-carboxamide;hydrochloride
CID 119618843

Frequently Asked Questions

What is the IUPAC name of N-(6-amino-1,3-benzodioxol-5-yl)oxane-3-carboxamide;hydrochloride?
The IUPAC name of N-(6-amino-1,3-benzodioxol-5-yl)oxane-3-carboxamide;hydrochloride (CID 119618602) is N-(6-amino-1,3-benzodioxol-5-yl)oxane-3-carboxamide;hydrochloride.
What is the SMILES notation for N-(6-amino-1,3-benzodioxol-5-yl)oxane-3-carboxamide;hydrochloride?
The canonical SMILES for N-(6-amino-1,3-benzodioxol-5-yl)oxane-3-carboxamide;hydrochloride is Cl.Nc1cc2c(cc1NC(=O)C1CCCOC1)OCO2.
What is the InChIKey of N-(6-amino-1,3-benzodioxol-5-yl)oxane-3-carboxamide;hydrochloride?
The InChIKey is YOFQZQCQOBXXIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4.ClH/c14-9-4-11-12(19-7-18-11)5-10(9)15-13(16)8-2-1-3-17-6-8;/h4-5,8H,1-3,6-7,14H2,(H,15,16);1H.
What are the key properties of N-(6-amino-1,3-benzodioxol-5-yl)oxane-3-carboxamide;hydrochloride?
N-(6-amino-1,3-benzodioxol-5-yl)oxane-3-carboxamide;hydrochloride has a molecular weight of 300.74 g/mol, XLogP of 1.78, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-1,3-benzodioxol-5-yl)oxane-3-carboxamide;hydrochloride is sourced from PubChem (CID 119618602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).