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

C14H16BrN3O5 — CID 6872478

IUPACN'-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-N-(3-methoxypropyl)oxamide
SMILESCOCCCNC(=O)C(=O)N/N=C/c1cc2c(cc1Br)OCO2
InChIInChI=1S/C14H16BrN3O5/c1-21-4-2-3-16-13(19)14(20)18-17-7-9-5-11-12(6-10(9)15)23-8-22-11/h5-7H,2-4,8H2,1H3,(H,16,19)(H,18,20)/b17-7+
InChIKeyJYIWGKXYMGLRPX-REZTVBANSA-N
MW386.20 g/mol
LogP0.78
Rot. Bonds6

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

N'-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-N-(3-methoxypropyl)oxamide (PubChem CID 6872478) has the molecular formula C14H16BrN3O5 and a molecular weight of 386.20 g/mol. Its IUPAC name is N'-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-N-(3-methoxypropyl)oxamide.

Molecular Properties

Compound NameN'-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-N-(3-methoxypropyl)oxamide
PubChem CID6872478
Molecular FormulaC14H16BrN3O5
Molecular Weight386.20 g/mol
Exact Mass385.03
IUPAC NameN'-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-N-(3-methoxypropyl)oxamide
SMILESCOCCCNC(=O)C(=O)N/N=C/c1cc2c(cc1Br)OCO2
InChIInChI=1S/C14H16BrN3O5/c1-21-4-2-3-16-13(19)14(20)18-17-7-9-5-11-12(6-10(9)15)23-8-22-11/h5-7H,2-4,8H2,1H3,(H,16,19)(H,18,20)/b17-7+
InChIKeyJYIWGKXYMGLRPX-REZTVBANSA-N
XLogP0.78
TPSA98.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.20
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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'-[(Z)-(6-Bromo-2H-1,3-benzodioxol-5-YL)methylidene]methoxycarbohydrazide
CID 5808949
N'-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylidene]-2-(2-methyl-1,3-dioxolan-2-yl)acetohydrazide
CID 5334425
2,2-dibromo-N'-[(6-bromo-1,3-benzodioxol-5-yl)methylene]-1-methylcyclopropanecarbohydrazide
CID 9644115
Tert-butyl 2-[(6-bromo-1,3-benzodioxol-5-yl)methylene]hydrazinecarboxylate
CID 5399894
2-[N'-(6-Bromo-benzo[1,3]dioxol-5-ylmethylene)-hydrazino]-N-isopropyl-2-oxo-acetamide
CID 9596634
1,3-Benzodioxole-5-carbaldehyde, 6-bromo-, (2-cyclopropylamino-1,2-dioxoethyl)hydrazone
CID 9600692
Propanenitrile, 3-(6-bromo-3,4-methylenedioxybenzylidenhydrazino)-3-oxo-
CID 9601354
N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide
CID 1368235
N'-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-N-(3-methoxypropyl)oxamide
CID 1737476
methyl N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]carbamate
CID 3379046
2,2-dibromo-N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1-methylcyclopropane-1-carboxamide
CID 4050705
N'-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylidene]octanehydrazide
CID 5332670

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-N-(3-methoxypropyl)oxamide?
The IUPAC name of N'-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-N-(3-methoxypropyl)oxamide (CID 6872478) is N'-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-N-(3-methoxypropyl)oxamide.
What is the SMILES notation for N'-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-N-(3-methoxypropyl)oxamide?
The canonical SMILES for N'-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-N-(3-methoxypropyl)oxamide is COCCCNC(=O)C(=O)N/N=C/c1cc2c(cc1Br)OCO2.
What is the InChIKey of N'-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-N-(3-methoxypropyl)oxamide?
The InChIKey is JYIWGKXYMGLRPX-REZTVBANSA-N. The full InChI is InChI=1S/C14H16BrN3O5/c1-21-4-2-3-16-13(19)14(20)18-17-7-9-5-11-12(6-10(9)15)23-8-22-11/h5-7H,2-4,8H2,1H3,(H,16,19)(H,18,20)/b17-7+.
What are the key properties of N'-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-N-(3-methoxypropyl)oxamide?
N'-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-N-(3-methoxypropyl)oxamide has a molecular weight of 386.20 g/mol, XLogP of 0.78, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-N-(3-methoxypropyl)oxamide is sourced from PubChem (CID 6872478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).