N'-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-N-(pyridin-4-ylmethyl)oxamide

C17H16N4O4 — CID 162673709

IUPACN'-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-N-(pyridin-4-ylmethyl)oxamide
SMILESO=C(NCc1ccncc1)C(=O)N/N=C/c1ccc2c(c1)OCCO2
InChIInChI=1S/C17H16N4O4/c22-16(19-10-12-3-5-18-6-4-12)17(23)21-20-11-13-1-2-14-15(9-13)25-8-7-24-14/h1-6,9,11H,7-8,10H2,(H,19,22)(H,21,23)/b20-11+
InChIKeyYFHQBUFKSMOBNP-RGVLZGJSSA-N
MW340.34 g/mol
LogP0.62
Rot. Bonds4

About N'-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-N-(pyridin-4-ylmethyl)oxamide

N'-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-N-(pyridin-4-ylmethyl)oxamide (PubChem CID 162673709) has the molecular formula C17H16N4O4 and a molecular weight of 340.34 g/mol. Its IUPAC name is N'-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-N-(pyridin-4-ylmethyl)oxamide.

Molecular Properties

Compound NameN'-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-N-(pyridin-4-ylmethyl)oxamide
PubChem CID162673709
Molecular FormulaC17H16N4O4
Molecular Weight340.34 g/mol
Exact Mass340.12
IUPAC NameN'-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-N-(pyridin-4-ylmethyl)oxamide
SMILESO=C(NCc1ccncc1)C(=O)N/N=C/c1ccc2c(c1)OCCO2
InChIInChI=1S/C17H16N4O4/c22-16(19-10-12-3-5-18-6-4-12)17(23)21-20-11-13-1-2-14-15(9-13)25-8-7-24-14/h1-6,9,11H,7-8,10H2,(H,19,22)(H,21,23)/b20-11+
InChIKeyYFHQBUFKSMOBNP-RGVLZGJSSA-N
XLogP0.62
TPSA101.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Acetic acid 2-methoxy-4-[(pyridine-4-carbonyl)-hydrazonomethyl]-phenyl ester
CID 6871707
N'-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-N-(pyridin-3-ylmethyl)oxamide
CID 5334728
7-tert-butyl-N'-[(Z)-pyridin-4-ylmethylidene]-2,3-dihydro-1,4-benzodioxine-2-carbohydrazide
CID 5912764
N-[1-Pyridin-3-yl-meth-(E)-ylidene-hydrazinocarbonylmethyl]-2-m-tolyloxy-acetamide
CID 6882598
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]pyridine-2-carboxamide
CID 9119439
(E)-1-(2-(2-(4-acetoxy-3,5-dimethoxybenzylidene)hydrazinyl)-2-oxoethyl)pyridin-1-ium chloride
CID 16237974
2-(3,4-diethoxyphenyl)-N'-[(1E)-1-(pyridin-3-yl)ethylidene]acetohydrazide
CID 25237316
(E)-1-(2-oxo-2-(2-(2,3,4-trimethoxybenzylidene)hydrazinyl)ethyl)pyridin-1-ium chloride
CID 16237718
N-[(1E)-2-(2,3-dimethoxyphenyl)-1-azavinyl]-2-pyridylacetamide, chloride
CID 16237855
3-(3,4-Ethylenedioxybenzylidene)anabaseine
CID 10407338
N-{2-[2-(4-hydroxy-3-methoxybenzylidene)hydrazino]-2-oxoethyl}isonicotinamide
CID 135458945
N'-[(E)-(3-methoxyphenyl)methylideneamino]-N-(pyridin-3-ylmethyl)oxamide
CID 6896196

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-N-(pyridin-4-ylmethyl)oxamide?
The IUPAC name of N'-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-N-(pyridin-4-ylmethyl)oxamide (CID 162673709) is N'-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-N-(pyridin-4-ylmethyl)oxamide.
What is the SMILES notation for N'-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-N-(pyridin-4-ylmethyl)oxamide?
The canonical SMILES for N'-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-N-(pyridin-4-ylmethyl)oxamide is O=C(NCc1ccncc1)C(=O)N/N=C/c1ccc2c(c1)OCCO2.
What is the InChIKey of N'-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-N-(pyridin-4-ylmethyl)oxamide?
The InChIKey is YFHQBUFKSMOBNP-RGVLZGJSSA-N. The full InChI is InChI=1S/C17H16N4O4/c22-16(19-10-12-3-5-18-6-4-12)17(23)21-20-11-13-1-2-14-15(9-13)25-8-7-24-14/h1-6,9,11H,7-8,10H2,(H,19,22)(H,21,23)/b20-11+.
What are the key properties of N'-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-N-(pyridin-4-ylmethyl)oxamide?
N'-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-N-(pyridin-4-ylmethyl)oxamide has a molecular weight of 340.34 g/mol, XLogP of 0.62, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-N-(pyridin-4-ylmethyl)oxamide is sourced from PubChem (CID 162673709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).