N'-[(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]-N-(4-ethoxyphenyl)oxamide

C20H20BrN3O4 — CID 4092508

IUPACN'-[(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]-N-(4-ethoxyphenyl)oxamide
SMILESC=CCOc1ccc(Br)cc1C=NNC(=O)C(=O)Nc1ccc(OCC)cc1
InChIInChI=1S/C20H20BrN3O4/c1-3-11-28-18-10-5-15(21)12-14(18)13-22-24-20(26)19(25)23-16-6-8-17(9-7-16)27-4-2/h3,5-10,12-13H,1,4,11H2,2H3,(H,23,25)(H,24,26)
InChIKeyNJCRXFCFIGRZHM-UHFFFAOYSA-N
MW446.30 g/mol
LogP3.50
Rot. Bonds8

About N'-[(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]-N-(4-ethoxyphenyl)oxamide

N'-[(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]-N-(4-ethoxyphenyl)oxamide (PubChem CID 4092508) has the molecular formula C20H20BrN3O4 and a molecular weight of 446.30 g/mol. Its IUPAC name is N'-[(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]-N-(4-ethoxyphenyl)oxamide.

Molecular Properties

Compound NameN'-[(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]-N-(4-ethoxyphenyl)oxamide
PubChem CID4092508
Molecular FormulaC20H20BrN3O4
Molecular Weight446.30 g/mol
Exact Mass445.06
IUPAC NameN'-[(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]-N-(4-ethoxyphenyl)oxamide
SMILESC=CCOc1ccc(Br)cc1C=NNC(=O)C(=O)Nc1ccc(OCC)cc1
InChIInChI=1S/C20H20BrN3O4/c1-3-11-28-18-10-5-15(21)12-14(18)13-22-24-20(26)19(25)23-16-6-8-17(9-7-16)27-4-2/h3,5-10,12-13H,1,4,11H2,2H3,(H,23,25)(H,24,26)
InChIKeyNJCRXFCFIGRZHM-UHFFFAOYSA-N
XLogP3.50
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.30
LogP ≤ 53.50
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[(Z)-(5-bromo-2-phenylmethoxyphenyl)methylideneamino]-N-(4-ethoxyphenyl)oxamide
CID 6266636
[4-bromo-2-[[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 3846842
N'-[(E)-(5-bromo-2-propoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)oxamide
CID 51061179
N'-[(Z)-[5-bromo-2-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-prop-2-enoxyphenyl)oxamide
CID 126166689
N'-[(Z)-(5-bromo-2-propoxyphenyl)methylideneamino]-N-prop-2-enyloxamide
CID 8988871
N,N'-bis[(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]butanediamide
CID 4097295
N'-[(E)-(5-bromo-2-phenylmethoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)oxamide
CID 51060784
N'-[(Z)-(3-ethoxyphenyl)methylideneamino]-N-(4-prop-2-enoxyphenyl)oxamide
CID 8932304
N-[(E)-(5-bromo-2-ethoxyphenyl)methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide
CID 126321514
N'-[(5-bromo-2-methoxyphenyl)methylideneamino]-N-(4-ethylphenyl)oxamide
CID 3836133
N-(3-bromophenyl)-N'-[(3-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]oxamide
CID 4605611
N'-[(Z)-(5-bromo-2-propoxyphenyl)methylideneamino]-N-(3-methylphenyl)oxamide
CID 8988874

Frequently Asked Questions

What is the IUPAC name of N'-[(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]-N-(4-ethoxyphenyl)oxamide?
The IUPAC name of N'-[(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]-N-(4-ethoxyphenyl)oxamide (CID 4092508) is N'-[(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]-N-(4-ethoxyphenyl)oxamide.
What is the SMILES notation for N'-[(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]-N-(4-ethoxyphenyl)oxamide?
The canonical SMILES for N'-[(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]-N-(4-ethoxyphenyl)oxamide is C=CCOc1ccc(Br)cc1C=NNC(=O)C(=O)Nc1ccc(OCC)cc1.
What is the InChIKey of N'-[(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]-N-(4-ethoxyphenyl)oxamide?
The InChIKey is NJCRXFCFIGRZHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN3O4/c1-3-11-28-18-10-5-15(21)12-14(18)13-22-24-20(26)19(25)23-16-6-8-17(9-7-16)27-4-2/h3,5-10,12-13H,1,4,11H2,2H3,(H,23,25)(H,24,26).
What are the key properties of N'-[(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]-N-(4-ethoxyphenyl)oxamide?
N'-[(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]-N-(4-ethoxyphenyl)oxamide has a molecular weight of 446.30 g/mol, XLogP of 3.50, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]-N-(4-ethoxyphenyl)oxamide is sourced from PubChem (CID 4092508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).