6-amino-N-[(E)-pent-3-enyl]-1,3-benzodioxole-5-carboxamide

C13H16N2O3 — CID 103543395

IUPAC6-amino-N-[(E)-pent-3-enyl]-1,3-benzodioxole-5-carboxamide
SMILESC/C=C/CCNC(=O)c1cc2c(cc1N)OCO2
InChIInChI=1S/C13H16N2O3/c1-2-3-4-5-15-13(16)9-6-11-12(7-10(9)14)18-8-17-11/h2-3,6-7H,4-5,8,14H2,1H3,(H,15,16)/b3-2+
InChIKeyNUTICIUHYUIZEC-NSCUHMNNSA-N
MW248.28 g/mol
LogP1.69
Rot. Bonds4

About 6-amino-N-[(E)-pent-3-enyl]-1,3-benzodioxole-5-carboxamide

6-amino-N-[(E)-pent-3-enyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 103543395) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 6-amino-N-[(E)-pent-3-enyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound Name6-amino-N-[(E)-pent-3-enyl]-1,3-benzodioxole-5-carboxamide
PubChem CID103543395
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name6-amino-N-[(E)-pent-3-enyl]-1,3-benzodioxole-5-carboxamide
SMILESC/C=C/CCNC(=O)c1cc2c(cc1N)OCO2
InChIInChI=1S/C13H16N2O3/c1-2-3-4-5-15-13(16)9-6-11-12(7-10(9)14)18-8-17-11/h2-3,6-7H,4-5,8,14H2,1H3,(H,15,16)/b3-2+
InChIKeyNUTICIUHYUIZEC-NSCUHMNNSA-N
XLogP1.69
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-(3-methyl-2-propan-2-ylbutyl)-1,3-benzodioxole-5-carboxamide
CID 103543515
6-amino-N-[2-(2-methoxyethylamino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 103543368
2-amino-N-[(E)-pent-3-enyl]benzamide
CID 115976398
methyl 3-[(6-amino-1,3-benzodioxole-5-carbonyl)amino]-2-hydroxypropanoate
CID 107211617
6-amino-N-(2-methyl-2-methylsulfonylpropyl)-1,3-benzodioxole-5-carboxamide
CID 103543266
6-amino-N-(2,3-dihydroxypropyl)-1,3-benzodioxole-5-carboxamide
CID 103543245
6-amino-N-(2-hydroxypentyl)-1,3-benzodioxole-5-carboxamide
CID 103543433
6-amino-N-(1,3-dihydroxy-2-methylpropan-2-yl)-1,3-benzodioxole-5-carboxamide
CID 103543329
6-amino-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1,3-benzodioxole-5-carboxamide
CID 106368817
6-amino-N-[(1-methylpyrazol-3-yl)methyl]-1,3-benzodioxole-5-carboxamide
CID 103543335
6-amino-N-[2-(2-hydroxyethyl)pentyl]-1,3-benzodioxole-5-carboxamide
CID 106113370

Frequently Asked Questions

What is the IUPAC name of 6-amino-N-[(E)-pent-3-enyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of 6-amino-N-[(E)-pent-3-enyl]-1,3-benzodioxole-5-carboxamide (CID 103543395) is 6-amino-N-[(E)-pent-3-enyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for 6-amino-N-[(E)-pent-3-enyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for 6-amino-N-[(E)-pent-3-enyl]-1,3-benzodioxole-5-carboxamide is C/C=C/CCNC(=O)c1cc2c(cc1N)OCO2.
What is the InChIKey of 6-amino-N-[(E)-pent-3-enyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is NUTICIUHYUIZEC-NSCUHMNNSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-2-3-4-5-15-13(16)9-6-11-12(7-10(9)14)18-8-17-11/h2-3,6-7H,4-5,8,14H2,1H3,(H,15,16)/b3-2+.
What are the key properties of 6-amino-N-[(E)-pent-3-enyl]-1,3-benzodioxole-5-carboxamide?
6-amino-N-[(E)-pent-3-enyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 248.28 g/mol, XLogP of 1.69, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-N-[(E)-pent-3-enyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 103543395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).