N'-[(E)-[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-N-(4-carbamoylphenyl)oxamide

C25H23BrN4O5 — CID 19659963

IUPACN'-[(E)-[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-N-(4-carbamoylphenyl)oxamide
SMILESCOc1cc(/C=N/NC(=O)C(=O)Nc2ccc(C(N)=O)cc2)cc(Br)c1OCc1cccc(C)c1
InChIInChI=1S/C25H23BrN4O5/c1-15-4-3-5-16(10-15)14-35-22-20(26)11-17(12-21(22)34-2)13-28-30-25(33)24(32)29-19-8-6-18(7-9-19)23(27)31/h3-13H,14H2,1-2H3,(H2,27,31)(H,29,32)(H,30,33)/b28-13+
InChIKeyCKFHICKVNPPNNC-XODNFHPESA-N
MW539.39 g/mol
LogP3.53
Rot. Bonds8

About N'-[(E)-[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-N-(4-carbamoylphenyl)oxamide

N'-[(E)-[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-N-(4-carbamoylphenyl)oxamide (PubChem CID 19659963) has the molecular formula C25H23BrN4O5 and a molecular weight of 539.39 g/mol. Its IUPAC name is N'-[(E)-[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-N-(4-carbamoylphenyl)oxamide.

Molecular Properties

Compound NameN'-[(E)-[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-N-(4-carbamoylphenyl)oxamide
PubChem CID19659963
Molecular FormulaC25H23BrN4O5
Molecular Weight539.39 g/mol
Exact Mass538.09
IUPAC NameN'-[(E)-[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-N-(4-carbamoylphenyl)oxamide
SMILESCOc1cc(/C=N/NC(=O)C(=O)Nc2ccc(C(N)=O)cc2)cc(Br)c1OCc1cccc(C)c1
InChIInChI=1S/C25H23BrN4O5/c1-15-4-3-5-16(10-15)14-35-22-20(26)11-17(12-21(22)34-2)13-28-30-25(33)24(32)29-19-8-6-18(7-9-19)23(27)31/h3-13H,14H2,1-2H3,(H2,27,31)(H,29,32)(H,30,33)/b28-13+
InChIKeyCKFHICKVNPPNNC-XODNFHPESA-N
XLogP3.53
TPSA132.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.39
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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'-[(E)-[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(4-ethoxyphenyl)oxamide
CID 19660962
ethyl 2-[[2-[(2E)-2-[[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 19659443
N'-[(E)-[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide
CID 19661207
1-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3-phenylurea
CID 96883969
N'-[(E)-[3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-N-(3-chloro-4-fluorophenyl)oxamide
CID 19661630
N-[(Z)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3,4-dimethoxybenzamide
CID 92851172
N-(4-methoxyphenyl)-N'-[[4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]oxamide
CID 5077102
N'-[(E)-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-(2-fluorophenyl)oxamide
CID 19659254
5,7-dibromo-N-[(Z)-[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 21375917
N'-[(E)-[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-N-(2,5-dimethylphenyl)oxamide
CID 19659166
N'-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-N-[4-(cyanomethyl)phenyl]oxamide
CID 3381178
N'-[(Z)-(3-ethoxy-4-methoxyphenyl)methylideneamino]-N-(3-methylphenyl)oxamide
CID 8900943

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-N-(4-carbamoylphenyl)oxamide?
The IUPAC name of N'-[(E)-[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-N-(4-carbamoylphenyl)oxamide (CID 19659963) is N'-[(E)-[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-N-(4-carbamoylphenyl)oxamide.
What is the SMILES notation for N'-[(E)-[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-N-(4-carbamoylphenyl)oxamide?
The canonical SMILES for N'-[(E)-[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-N-(4-carbamoylphenyl)oxamide is COc1cc(/C=N/NC(=O)C(=O)Nc2ccc(C(N)=O)cc2)cc(Br)c1OCc1cccc(C)c1.
What is the InChIKey of N'-[(E)-[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-N-(4-carbamoylphenyl)oxamide?
The InChIKey is CKFHICKVNPPNNC-XODNFHPESA-N. The full InChI is InChI=1S/C25H23BrN4O5/c1-15-4-3-5-16(10-15)14-35-22-20(26)11-17(12-21(22)34-2)13-28-30-25(33)24(32)29-19-8-6-18(7-9-19)23(27)31/h3-13H,14H2,1-2H3,(H2,27,31)(H,29,32)(H,30,33)/b28-13+.
What are the key properties of N'-[(E)-[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-N-(4-carbamoylphenyl)oxamide?
N'-[(E)-[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-N-(4-carbamoylphenyl)oxamide has a molecular weight of 539.39 g/mol, XLogP of 3.53, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-N-(4-carbamoylphenyl)oxamide is sourced from PubChem (CID 19659963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).