2-anilino-N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]acetamide

C16H15N3O3 — CID 6871009

IUPAC2-anilino-N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]acetamide
SMILESO=C(CNc1ccccc1)N/N=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C16H15N3O3/c20-16(10-17-13-4-2-1-3-5-13)19-18-9-12-6-7-14-15(8-12)22-11-21-14/h1-9,17H,10-11H2,(H,19,20)/b18-9+
InChIKeyYKEKJPVHSBZHFL-GIJQJNRQSA-N
MW297.31 g/mol
LogP1.98
Rot. Bonds5

About 2-anilino-N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]acetamide

2-anilino-N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]acetamide (PubChem CID 6871009) has the molecular formula C16H15N3O3 and a molecular weight of 297.31 g/mol. Its IUPAC name is 2-anilino-N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]acetamide.

Molecular Properties

Compound Name2-anilino-N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]acetamide
PubChem CID6871009
Molecular FormulaC16H15N3O3
Molecular Weight297.31 g/mol
Exact Mass297.11
IUPAC Name2-anilino-N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]acetamide
SMILESO=C(CNc1ccccc1)N/N=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C16H15N3O3/c20-16(10-17-13-4-2-1-3-5-13)19-18-9-12-6-7-14-15(8-12)22-11-21-14/h1-9,17H,10-11H2,(H,19,20)/b18-9+
InChIKeyYKEKJPVHSBZHFL-GIJQJNRQSA-N
XLogP1.98
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2-(1,3-Benzodioxol-5-ylmethylene)hydrazino)N-(3-methoxyphenyl)-2-oxoacetamide
CID 5340774
4-[2-(1,3-benzodioxol-5-ylmethylene)hydrazino]-N-(2,5-dimethylphenyl)-4-oxobutanamide
CID 6875522
2-[(2E)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2-oxo-N-phenylacetamide
CID 9592805
2-[2-(1,3-benzodioxol-5-ylmethylene)hydrazino]-N-(5-chloro-2-methylphenyl)-2-oxoacetamide
CID 9691347
1,3-Benzodioxole-5-carbaldehyde diphenylhydrazone
CID 5335108
N-(1,3-benzodioxol-5-ylmethyl)-N'-phenyloxamide
CID 2225580
4-(Piperonylideneamino)antipyrine
CID 545078
2-Acetylamino-3-benzo[1,3]dioxol-5-yl-N-phenyl-acrylamide
CID 1916775
1,3-Benzodioxole-5-carbaldehyde methyl(phenyl)hydrazone
CID 5333437
N'-[(1Z)-1,3-benzodioxol-5-ylmethylene]-2-[(2-methylphenyl)amino]acetohydrazide
CID 5405104
N'-(3,4-dimethoxybenzylidene)-3-(4-phenyl-1-piperazinyl)propanohydrazide
CID 5435009
N'-[3-(1,3-benzodioxol-5-yl)-1-methyl-2-propen-1-ylidene]-2-[(4-methylphenyl)amino]acetohydrazide (non-preferred name)
CID 6246081

Frequently Asked Questions

What is the IUPAC name of 2-anilino-N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]acetamide?
The IUPAC name of 2-anilino-N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]acetamide (CID 6871009) is 2-anilino-N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]acetamide.
What is the SMILES notation for 2-anilino-N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]acetamide?
The canonical SMILES for 2-anilino-N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]acetamide is O=C(CNc1ccccc1)N/N=C/c1ccc2c(c1)OCO2.
What is the InChIKey of 2-anilino-N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]acetamide?
The InChIKey is YKEKJPVHSBZHFL-GIJQJNRQSA-N. The full InChI is InChI=1S/C16H15N3O3/c20-16(10-17-13-4-2-1-3-5-13)19-18-9-12-6-7-14-15(8-12)22-11-21-14/h1-9,17H,10-11H2,(H,19,20)/b18-9+.
What are the key properties of 2-anilino-N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]acetamide?
2-anilino-N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]acetamide has a molecular weight of 297.31 g/mol, XLogP of 1.98, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anilino-N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]acetamide is sourced from PubChem (CID 6871009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).