N-(6-amino-1,3-benzodioxol-5-yl)-1,4-dioxane-2-carboxamide;hydrochloride

C12H15ClN2O5 — CID 119261098

IUPACN-(6-amino-1,3-benzodioxol-5-yl)-1,4-dioxane-2-carboxamide;hydrochloride
SMILESCl.Nc1cc2c(cc1NC(=O)C1COCCO1)OCO2
InChIInChI=1S/C12H14N2O5.ClH/c13-7-3-9-10(19-6-18-9)4-8(7)14-12(15)11-5-16-1-2-17-11;/h3-4,11H,1-2,5-6,13H2,(H,14,15);1H
InChIKeyQBZMBLCRKNVBSW-UHFFFAOYSA-N
MW302.71 g/mol
LogP0.77
Rot. Bonds2

About N-(6-amino-1,3-benzodioxol-5-yl)-1,4-dioxane-2-carboxamide;hydrochloride

N-(6-amino-1,3-benzodioxol-5-yl)-1,4-dioxane-2-carboxamide;hydrochloride (PubChem CID 119261098) has the molecular formula C12H15ClN2O5 and a molecular weight of 302.71 g/mol. Its IUPAC name is N-(6-amino-1,3-benzodioxol-5-yl)-1,4-dioxane-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(6-amino-1,3-benzodioxol-5-yl)-1,4-dioxane-2-carboxamide;hydrochloride
PubChem CID119261098
Molecular FormulaC12H15ClN2O5
Molecular Weight302.71 g/mol
Exact Mass302.07
IUPAC NameN-(6-amino-1,3-benzodioxol-5-yl)-1,4-dioxane-2-carboxamide;hydrochloride
SMILESCl.Nc1cc2c(cc1NC(=O)C1COCCO1)OCO2
InChIInChI=1S/C12H14N2O5.ClH/c13-7-3-9-10(19-6-18-9)4-8(7)14-12(15)11-5-16-1-2-17-11;/h3-4,11H,1-2,5-6,13H2,(H,14,15);1H
InChIKeyQBZMBLCRKNVBSW-UHFFFAOYSA-N
XLogP0.77
TPSA92.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.71
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(6-amino-1,3-benzodioxol-5-yl)oxane-3-carboxamide;hydrochloride
CID 119618602
N-(2-amino-5-methoxyphenyl)-1,4-dioxane-2-carboxamide
CID 63258036
N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)oxolane-2-carboxamide
CID 43548175
N-(6-amino-1,3-benzodioxol-5-yl)adamantane-2-carboxamide;hydrochloride
CID 119618672
N-(6-amino-1,3-benzodioxol-5-yl)-5-methyloxolane-3-carboxamide
CID 114824227
N-(2-amino-5-propylsulfanylphenyl)-1,4-dioxane-2-carboxamide
CID 62799710
N-(3-amino-4-methylphenyl)-1,4-dioxane-2-carboxamide
CID 55110602
N-(6-amino-1,3-benzodioxol-5-yl)-1-methyl-5-oxopyrrolidine-3-carboxamide;hydrochloride
CID 119618569
2-(1,4-dioxane-2-carbonylamino)-5-fluorobenzoic acid
CID 43359644
N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)cycloheptanecarboxamide
CID 62585586
N-(6-amino-1,3-benzodioxol-5-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxamide
CID 119618941
N-(2-amino-6-bromo-4-methylphenyl)-1,4-dioxane-2-carboxamide
CID 116813578

Frequently Asked Questions

What is the IUPAC name of N-(6-amino-1,3-benzodioxol-5-yl)-1,4-dioxane-2-carboxamide;hydrochloride?
The IUPAC name of N-(6-amino-1,3-benzodioxol-5-yl)-1,4-dioxane-2-carboxamide;hydrochloride (CID 119261098) is N-(6-amino-1,3-benzodioxol-5-yl)-1,4-dioxane-2-carboxamide;hydrochloride.
What is the SMILES notation for N-(6-amino-1,3-benzodioxol-5-yl)-1,4-dioxane-2-carboxamide;hydrochloride?
The canonical SMILES for N-(6-amino-1,3-benzodioxol-5-yl)-1,4-dioxane-2-carboxamide;hydrochloride is Cl.Nc1cc2c(cc1NC(=O)C1COCCO1)OCO2.
What is the InChIKey of N-(6-amino-1,3-benzodioxol-5-yl)-1,4-dioxane-2-carboxamide;hydrochloride?
The InChIKey is QBZMBLCRKNVBSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O5.ClH/c13-7-3-9-10(19-6-18-9)4-8(7)14-12(15)11-5-16-1-2-17-11;/h3-4,11H,1-2,5-6,13H2,(H,14,15);1H.
What are the key properties of N-(6-amino-1,3-benzodioxol-5-yl)-1,4-dioxane-2-carboxamide;hydrochloride?
N-(6-amino-1,3-benzodioxol-5-yl)-1,4-dioxane-2-carboxamide;hydrochloride has a molecular weight of 302.71 g/mol, XLogP of 0.77, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-1,3-benzodioxol-5-yl)-1,4-dioxane-2-carboxamide;hydrochloride is sourced from PubChem (CID 119261098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).