N-benzyl-N'-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]oxamide

C17H14BrN3O4 — CID 21229411

IUPACN-benzyl-N'-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]oxamide
SMILESO=C(NCc1ccccc1)C(=O)N/N=C/c1cc2c(cc1Br)OCO2
InChIInChI=1S/C17H14BrN3O4/c18-13-7-15-14(24-10-25-15)6-12(13)9-20-21-17(23)16(22)19-8-11-4-2-1-3-5-11/h1-7,9H,8,10H2,(H,19,22)(H,21,23)/b20-9+
InChIKeyBBJFKLGVQYKLQP-AWQFTUOYSA-N
MW404.22 g/mol
LogP1.94
Rot. Bonds4

About N-benzyl-N'-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]oxamide

N-benzyl-N'-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]oxamide (PubChem CID 21229411) has the molecular formula C17H14BrN3O4 and a molecular weight of 404.22 g/mol. Its IUPAC name is N-benzyl-N'-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]oxamide.

Molecular Properties

Compound NameN-benzyl-N'-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]oxamide
PubChem CID21229411
Molecular FormulaC17H14BrN3O4
Molecular Weight404.22 g/mol
Exact Mass403.02
IUPAC NameN-benzyl-N'-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]oxamide
SMILESO=C(NCc1ccccc1)C(=O)N/N=C/c1cc2c(cc1Br)OCO2
InChIInChI=1S/C17H14BrN3O4/c18-13-7-15-14(24-10-25-15)6-12(13)9-20-21-17(23)16(22)19-8-11-4-2-1-3-5-11/h1-7,9H,8,10H2,(H,19,22)(H,21,23)/b20-9+
InChIKeyBBJFKLGVQYKLQP-AWQFTUOYSA-N
XLogP1.94
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.22
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

N'-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-N-(pyridin-3-ylmethyl)propanediamide
CID 4252330
N-(1,3-benzodioxol-5-ylmethyl)-N'-[[2-[2-(benzylamino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 3284924
N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-phenylmethoxybenzamide
CID 19657799
N,N'-bis[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]hexanediamide
CID 6162466
N-[1-(1,3-benzodioxol-5-yl)-3-[2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 3886737
2-[2-[(Z)-[[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 8989534
N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(4-methoxyphenyl)acetamide
CID 4149416
N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide
CID 3674967
N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-[(4R)-2-oxo-4-phenylpyrrolidin-1-yl]acetamide
CID 27153975
ethyl 4-[[2-[(2Z)-2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate
CID 94846386
N-[(E)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-phenylacetamide
CID 5332602
N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-(2,6-dichlorophenyl)methylideneamino]oxamide
CID 8896575

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N'-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]oxamide?
The IUPAC name of N-benzyl-N'-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]oxamide (CID 21229411) is N-benzyl-N'-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]oxamide.
What is the SMILES notation for N-benzyl-N'-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]oxamide?
The canonical SMILES for N-benzyl-N'-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]oxamide is O=C(NCc1ccccc1)C(=O)N/N=C/c1cc2c(cc1Br)OCO2.
What is the InChIKey of N-benzyl-N'-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]oxamide?
The InChIKey is BBJFKLGVQYKLQP-AWQFTUOYSA-N. The full InChI is InChI=1S/C17H14BrN3O4/c18-13-7-15-14(24-10-25-15)6-12(13)9-20-21-17(23)16(22)19-8-11-4-2-1-3-5-11/h1-7,9H,8,10H2,(H,19,22)(H,21,23)/b20-9+.
What are the key properties of N-benzyl-N'-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]oxamide?
N-benzyl-N'-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]oxamide has a molecular weight of 404.22 g/mol, XLogP of 1.94, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N'-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]oxamide is sourced from PubChem (CID 21229411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).