6-amino-N-[2-(2-methoxyethylamino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide

C13H17N3O5 — CID 103543368

IUPAC6-amino-N-[2-(2-methoxyethylamino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
SMILESCOCCNC(=O)CNC(=O)c1cc2c(cc1N)OCO2
InChIInChI=1S/C13H17N3O5/c1-19-3-2-15-12(17)6-16-13(18)8-4-10-11(5-9(8)14)21-7-20-10/h4-5H,2-3,6-7,14H2,1H3,(H,15,17)(H,16,18)
InChIKeyVOMJIRZQZZCCFY-UHFFFAOYSA-N
MW295.30 g/mol
LogP-0.51
Rot. Bonds6

About 6-amino-N-[2-(2-methoxyethylamino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide

6-amino-N-[2-(2-methoxyethylamino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 103543368) has the molecular formula C13H17N3O5 and a molecular weight of 295.30 g/mol. Its IUPAC name is 6-amino-N-[2-(2-methoxyethylamino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound Name6-amino-N-[2-(2-methoxyethylamino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
PubChem CID103543368
Molecular FormulaC13H17N3O5
Molecular Weight295.30 g/mol
Exact Mass295.12
IUPAC Name6-amino-N-[2-(2-methoxyethylamino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
SMILESCOCCNC(=O)CNC(=O)c1cc2c(cc1N)OCO2
InChIInChI=1S/C13H17N3O5/c1-19-3-2-15-12(17)6-16-13(18)8-4-10-11(5-9(8)14)21-7-20-10/h4-5H,2-3,6-7,14H2,1H3,(H,15,17)(H,16,18)
InChIKeyVOMJIRZQZZCCFY-UHFFFAOYSA-N
XLogP-0.51
TPSA111.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 5-0.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-amino-N-(2-amino-2-oxoethyl)-1,3-benzodioxole-5-carboxamide
CID 103542763
6-amino-N-(4-methoxybutan-2-yl)-1,3-benzodioxole-5-carboxamide
CID 103543193
methyl 3-[(6-amino-1,3-benzodioxole-5-carbonyl)amino]-2-hydroxypropanoate
CID 107211617
6-amino-N-[(E)-pent-3-enyl]-1,3-benzodioxole-5-carboxamide
CID 103543395
6-amino-N-(2-methoxyethyl)-N-propan-2-yl-1,3-benzodioxole-5-carboxamide
CID 103543338
6-amino-N-(2-methyl-2-methylsulfonylpropyl)-1,3-benzodioxole-5-carboxamide
CID 103543266
2-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-N-(2-methoxyethyl)acetamide
CID 35604980
6-amino-N-(3-methyl-2-propan-2-ylbutyl)-1,3-benzodioxole-5-carboxamide
CID 103543515
6-amino-N-(4-hydroxy-1-methoxybutan-2-yl)-1,3-benzodioxole-5-carboxamide
CID 106152004
5-amino-N-[2-(2-methoxyethylamino)-2-oxoethyl]-2-methylbenzamide;hydrochloride
CID 120618901
6-amino-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1,3-benzodioxole-5-carboxamide
CID 106368817
6-amino-N-(2,3-dihydroxypropyl)-1,3-benzodioxole-5-carboxamide
CID 103543245

Frequently Asked Questions

What is the IUPAC name of 6-amino-N-[2-(2-methoxyethylamino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of 6-amino-N-[2-(2-methoxyethylamino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide (CID 103543368) is 6-amino-N-[2-(2-methoxyethylamino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for 6-amino-N-[2-(2-methoxyethylamino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for 6-amino-N-[2-(2-methoxyethylamino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide is COCCNC(=O)CNC(=O)c1cc2c(cc1N)OCO2.
What is the InChIKey of 6-amino-N-[2-(2-methoxyethylamino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is VOMJIRZQZZCCFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O5/c1-19-3-2-15-12(17)6-16-13(18)8-4-10-11(5-9(8)14)21-7-20-10/h4-5H,2-3,6-7,14H2,1H3,(H,15,17)(H,16,18).
What are the key properties of 6-amino-N-[2-(2-methoxyethylamino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?
6-amino-N-[2-(2-methoxyethylamino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 295.30 g/mol, XLogP of -0.51, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-N-[2-(2-methoxyethylamino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 103543368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).