N'-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N-(4-carbamoylphenyl)oxamide

C18H17BrN4O5 — CID 135554209

IUPACN'-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N-(4-carbamoylphenyl)oxamide
SMILESCCOc1cc(/C=N/NC(=O)C(=O)Nc2ccc(C(N)=O)cc2)cc(Br)c1O
InChIInChI=1S/C18H17BrN4O5/c1-2-28-14-8-10(7-13(19)15(14)24)9-21-23-18(27)17(26)22-12-5-3-11(4-6-12)16(20)25/h3-9,24H,2H2,1H3,(H2,20,25)(H,22,26)(H,23,27)/b21-9+
InChIKeyGCHGPWVCQWKFTK-ZVBGSRNCSA-N
MW449.26 g/mol
LogP1.74
Rot. Bonds6

About N'-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N-(4-carbamoylphenyl)oxamide

N'-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N-(4-carbamoylphenyl)oxamide (PubChem CID 135554209) has the molecular formula C18H17BrN4O5 and a molecular weight of 449.26 g/mol. Its IUPAC name is N'-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N-(4-carbamoylphenyl)oxamide.

Molecular Properties

Compound NameN'-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N-(4-carbamoylphenyl)oxamide
PubChem CID135554209
Molecular FormulaC18H17BrN4O5
Molecular Weight449.26 g/mol
Exact Mass448.04
IUPAC NameN'-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N-(4-carbamoylphenyl)oxamide
SMILESCCOc1cc(/C=N/NC(=O)C(=O)Nc2ccc(C(N)=O)cc2)cc(Br)c1O
InChIInChI=1S/C18H17BrN4O5/c1-2-28-14-8-10(7-13(19)15(14)24)9-21-23-18(27)17(26)22-12-5-3-11(4-6-12)16(20)25/h3-9,24H,2H2,1H3,(H2,20,25)(H,22,26)(H,23,27)/b21-9+
InChIKeyGCHGPWVCQWKFTK-ZVBGSRNCSA-N
XLogP1.74
TPSA143.11 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.26
LogP ≤ 51.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', '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)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N-(3-methylphenyl)oxamide
CID 137126994
N'-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]oxamide
CID 135433204
[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]urea
CID 135851177
4-amino-N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]benzamide
CID 135852604
N'-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N-(2-chlorophenyl)oxamide
CID 136845042
N'-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N-(2,3-dichlorophenyl)oxamide
CID 135554219
N'-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N-(4-methylphenyl)propanediamide
CID 3985767
methyl N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]carbamate
CID 135852617
N'-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N-(3-chloro-2-methylphenyl)oxamide
CID 4195704
N'-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N-(4-fluorophenyl)oxamide
CID 137079049
N-(4-carbamoylphenyl)-N'-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]oxamide
CID 4123136
N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-ethoxy-3-methoxybenzamide
CID 137068504

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N-(4-carbamoylphenyl)oxamide?
The IUPAC name of N'-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N-(4-carbamoylphenyl)oxamide (CID 135554209) is N'-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N-(4-carbamoylphenyl)oxamide.
What is the SMILES notation for N'-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N-(4-carbamoylphenyl)oxamide?
The canonical SMILES for N'-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N-(4-carbamoylphenyl)oxamide is CCOc1cc(/C=N/NC(=O)C(=O)Nc2ccc(C(N)=O)cc2)cc(Br)c1O.
What is the InChIKey of N'-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N-(4-carbamoylphenyl)oxamide?
The InChIKey is GCHGPWVCQWKFTK-ZVBGSRNCSA-N. The full InChI is InChI=1S/C18H17BrN4O5/c1-2-28-14-8-10(7-13(19)15(14)24)9-21-23-18(27)17(26)22-12-5-3-11(4-6-12)16(20)25/h3-9,24H,2H2,1H3,(H2,20,25)(H,22,26)(H,23,27)/b21-9+.
What are the key properties of N'-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N-(4-carbamoylphenyl)oxamide?
N'-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N-(4-carbamoylphenyl)oxamide has a molecular weight of 449.26 g/mol, XLogP of 1.74, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N-(4-carbamoylphenyl)oxamide is sourced from PubChem (CID 135554209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).