N-(3-bromophenyl)-N'-[(3-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]oxamide

C20H20BrN3O4 — CID 4605611

IUPACN-(3-bromophenyl)-N'-[(3-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]oxamide
SMILESC=CCOc1ccc(C=NNC(=O)C(=O)Nc2cccc(Br)c2)cc1OCC
InChIInChI=1S/C20H20BrN3O4/c1-3-10-28-17-9-8-14(11-18(17)27-4-2)13-22-24-20(26)19(25)23-16-7-5-6-15(21)12-16/h3,5-9,11-13H,1,4,10H2,2H3,(H,23,25)(H,24,26)
InChIKeyBDAAIIZZAVGGKS-UHFFFAOYSA-N
MW446.30 g/mol
LogP3.50
Rot. Bonds8

About N-(3-bromophenyl)-N'-[(3-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]oxamide

N-(3-bromophenyl)-N'-[(3-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]oxamide (PubChem CID 4605611) has the molecular formula C20H20BrN3O4 and a molecular weight of 446.30 g/mol. Its IUPAC name is N-(3-bromophenyl)-N'-[(3-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]oxamide.

Molecular Properties

Compound NameN-(3-bromophenyl)-N'-[(3-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]oxamide
PubChem CID4605611
Molecular FormulaC20H20BrN3O4
Molecular Weight446.30 g/mol
Exact Mass445.06
IUPAC NameN-(3-bromophenyl)-N'-[(3-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]oxamide
SMILESC=CCOc1ccc(C=NNC(=O)C(=O)Nc2cccc(Br)c2)cc1OCC
InChIInChI=1S/C20H20BrN3O4/c1-3-10-28-17-9-8-14(11-18(17)27-4-2)13-22-24-20(26)19(25)23-16-7-5-6-15(21)12-16/h3,5-9,11-13H,1,4,10H2,2H3,(H,23,25)(H,24,26)
InChIKeyBDAAIIZZAVGGKS-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-[(3-bromophenyl)methyl]-N'-[(3-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]oxamide
CID 4148335
N'-[(3-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-N-naphthalen-1-yloxamide
CID 4269018
N'-[(Z)-(3-ethoxy-4-methoxyphenyl)methylideneamino]-N-(3-methylphenyl)oxamide
CID 8900943
N-(3-chlorophenyl)-N'-[(3-ethoxy-4-propoxyphenyl)methylideneamino]oxamide
CID 4135098
N'-[(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]-N-(4-ethoxyphenyl)oxamide
CID 4092508
4-acetamido-N-[(3-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]benzamide
CID 5126030
N-(3-chlorophenyl)-N'-[(Z)-[4-[2-(3,5-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]oxamide
CID 126265658
N-(2-bromophenyl)-N'-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]oxamide
CID 94847093
N-[(3-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-phenylacetamide
CID 3983717
N'-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide
CID 136908980
N'-[(Z)-(3-ethoxyphenyl)methylideneamino]-N-(4-prop-2-enoxyphenyl)oxamide
CID 8932304
N-(3-chlorophenyl)-N'-[(Z)-[3-ethoxy-4-[2-(4-ethoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 126174886

Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-N'-[(3-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]oxamide?
The IUPAC name of N-(3-bromophenyl)-N'-[(3-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]oxamide (CID 4605611) is N-(3-bromophenyl)-N'-[(3-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]oxamide.
What is the SMILES notation for N-(3-bromophenyl)-N'-[(3-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]oxamide?
The canonical SMILES for N-(3-bromophenyl)-N'-[(3-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]oxamide is C=CCOc1ccc(C=NNC(=O)C(=O)Nc2cccc(Br)c2)cc1OCC.
What is the InChIKey of N-(3-bromophenyl)-N'-[(3-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]oxamide?
The InChIKey is BDAAIIZZAVGGKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN3O4/c1-3-10-28-17-9-8-14(11-18(17)27-4-2)13-22-24-20(26)19(25)23-16-7-5-6-15(21)12-16/h3,5-9,11-13H,1,4,10H2,2H3,(H,23,25)(H,24,26).
What are the key properties of N-(3-bromophenyl)-N'-[(3-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]oxamide?
N-(3-bromophenyl)-N'-[(3-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]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-(3-bromophenyl)-N'-[(3-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]oxamide is sourced from PubChem (CID 4605611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).