N'-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-N-(3-methoxyphenyl)oxamide

C17H15N3O5 — CID 5340774

IUPACN'-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-N-(3-methoxyphenyl)oxamide
SMILESCOc1cccc(NC(=O)C(=O)N/N=C/c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C17H15N3O5/c1-23-13-4-2-3-12(8-13)19-16(21)17(22)20-18-9-11-5-6-14-15(7-11)25-10-24-14/h2-9H,10H2,1H3,(H,19,21)(H,20,22)/b18-9+
InChIKeyGBORKTDHYOITRN-GIJQJNRQSA-N
MW341.32 g/mol
LogP1.51
Rot. Bonds4

About N'-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-N-(3-methoxyphenyl)oxamide

N'-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-N-(3-methoxyphenyl)oxamide (PubChem CID 5340774) has the molecular formula C17H15N3O5 and a molecular weight of 341.32 g/mol. Its IUPAC name is N'-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-N-(3-methoxyphenyl)oxamide.

Molecular Properties

Compound NameN'-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-N-(3-methoxyphenyl)oxamide
PubChem CID5340774
Molecular FormulaC17H15N3O5
Molecular Weight341.32 g/mol
Exact Mass341.10
IUPAC NameN'-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-N-(3-methoxyphenyl)oxamide
SMILESCOc1cccc(NC(=O)C(=O)N/N=C/c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C17H15N3O5/c1-23-13-4-2-3-12(8-13)19-16(21)17(22)20-18-9-11-5-6-14-15(7-11)25-10-24-14/h2-9H,10H2,1H3,(H,19,21)(H,20,22)/b18-9+
InChIKeyGBORKTDHYOITRN-GIJQJNRQSA-N
XLogP1.51
TPSA98.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.32
LogP ≤ 51.51
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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Frequently Asked Questions

What is the IUPAC name of N'-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-N-(3-methoxyphenyl)oxamide?
The IUPAC name of N'-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-N-(3-methoxyphenyl)oxamide (CID 5340774) is N'-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-N-(3-methoxyphenyl)oxamide.
What is the SMILES notation for N'-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-N-(3-methoxyphenyl)oxamide?
The canonical SMILES for N'-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-N-(3-methoxyphenyl)oxamide is COc1cccc(NC(=O)C(=O)N/N=C/c2ccc3c(c2)OCO3)c1.
What is the InChIKey of N'-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-N-(3-methoxyphenyl)oxamide?
The InChIKey is GBORKTDHYOITRN-GIJQJNRQSA-N. The full InChI is InChI=1S/C17H15N3O5/c1-23-13-4-2-3-12(8-13)19-16(21)17(22)20-18-9-11-5-6-14-15(7-11)25-10-24-14/h2-9H,10H2,1H3,(H,19,21)(H,20,22)/b18-9+.
What are the key properties of N'-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-N-(3-methoxyphenyl)oxamide?
N'-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-N-(3-methoxyphenyl)oxamide has a molecular weight of 341.32 g/mol, XLogP of 1.51, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-N-(3-methoxyphenyl)oxamide is sourced from PubChem (CID 5340774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).