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

C21H22BrN3O4 — CID 4148335

IUPACN-[(3-bromophenyl)methyl]-N'-[(3-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]oxamide
SMILESC=CCOc1ccc(C=NNC(=O)C(=O)NCc2cccc(Br)c2)cc1OCC
InChIInChI=1S/C21H22BrN3O4/c1-3-10-29-18-9-8-16(12-19(18)28-4-2)14-24-25-21(27)20(26)23-13-15-6-5-7-17(22)11-15/h3,5-9,11-12,14H,1,4,10,13H2,2H3,(H,23,26)(H,25,27)
InChIKeyPSANSUZTIZHFJG-UHFFFAOYSA-N
MW460.33 g/mol
LogP3.18
Rot. Bonds9

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

N-[(3-bromophenyl)methyl]-N'-[(3-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]oxamide (PubChem CID 4148335) has the molecular formula C21H22BrN3O4 and a molecular weight of 460.33 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-N'-[(3-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]oxamide.

Molecular Properties

Compound NameN-[(3-bromophenyl)methyl]-N'-[(3-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]oxamide
PubChem CID4148335
Molecular FormulaC21H22BrN3O4
Molecular Weight460.33 g/mol
Exact Mass459.08
IUPAC NameN-[(3-bromophenyl)methyl]-N'-[(3-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]oxamide
SMILESC=CCOc1ccc(C=NNC(=O)C(=O)NCc2cccc(Br)c2)cc1OCC
InChIInChI=1S/C21H22BrN3O4/c1-3-10-29-18-9-8-16(12-19(18)28-4-2)14-24-25-21(27)20(26)23-13-15-6-5-7-17(22)11-15/h3,5-9,11-12,14H,1,4,10,13H2,2H3,(H,23,26)(H,25,27)
InChIKeyPSANSUZTIZHFJG-UHFFFAOYSA-N
XLogP3.18
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.33
LogP ≤ 53.18
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)-N'-[(3-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]oxamide
CID 4605611
N'-[(Z)-(3-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-N-(pyridin-3-ylmethyl)oxamide
CID 6175149
N-benzyl-N'-[(Z)-(3-bromo-4-ethoxyphenyl)methylideneamino]oxamide
CID 8931692
N'-[(Z)-(3,4-diethoxyphenyl)methylideneamino]-N-[(4-methylphenyl)methyl]oxamide
CID 8932041
N'-[(3-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-N-naphthalen-1-yloxamide
CID 4269018
N-[(3-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-phenylacetamide
CID 3983717
N'-[(Z)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-N-prop-2-enyloxamide
CID 8931811
N'-[(Z)-(3-bromo-4-ethoxyphenyl)methylideneamino]-N-prop-2-enyloxamide
CID 8931683
N-benzyl-N'-[(Z)-[3-ethoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylideneamino]oxamide
CID 126165638
N'-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-N-prop-2-enyloxamide
CID 3102421
N-[(4-chlorophenyl)methyl]-N'-[(Z)-(3-ethoxy-4-methoxyphenyl)methylideneamino]oxamide
CID 8901056
N'-[(Z)-[4-[2-(benzylamino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-[(4-methoxyphenyl)methyl]oxamide
CID 126253676

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)methyl]-N'-[(3-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]oxamide?
The IUPAC name of N-[(3-bromophenyl)methyl]-N'-[(3-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]oxamide (CID 4148335) is N-[(3-bromophenyl)methyl]-N'-[(3-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]oxamide.
What is the SMILES notation for N-[(3-bromophenyl)methyl]-N'-[(3-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]oxamide?
The canonical SMILES for N-[(3-bromophenyl)methyl]-N'-[(3-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]oxamide is C=CCOc1ccc(C=NNC(=O)C(=O)NCc2cccc(Br)c2)cc1OCC.
What is the InChIKey of N-[(3-bromophenyl)methyl]-N'-[(3-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]oxamide?
The InChIKey is PSANSUZTIZHFJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN3O4/c1-3-10-29-18-9-8-16(12-19(18)28-4-2)14-24-25-21(27)20(26)23-13-15-6-5-7-17(22)11-15/h3,5-9,11-12,14H,1,4,10,13H2,2H3,(H,23,26)(H,25,27).
What are the key properties of N-[(3-bromophenyl)methyl]-N'-[(3-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]oxamide?
N-[(3-bromophenyl)methyl]-N'-[(3-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]oxamide has a molecular weight of 460.33 g/mol, XLogP of 3.18, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromophenyl)methyl]-N'-[(3-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]oxamide is sourced from PubChem (CID 4148335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).