N'-[(E)-[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-N-(3,4-dichlorophenyl)oxamide

C22H16BrCl2N3O3 — CID 45054809

IUPACN'-[(E)-[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-N-(3,4-dichlorophenyl)oxamide
SMILESO=C(N/N=C/c1ccccc1OCc1ccc(Br)cc1)C(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H16BrCl2N3O3/c23-16-7-5-14(6-8-16)13-31-20-4-2-1-3-15(20)12-26-28-22(30)21(29)27-17-9-10-18(24)19(25)11-17/h1-12H,13H2,(H,27,29)(H,28,30)/b26-12+
InChIKeyPEUQCKWOOXADKF-RPPGKUMJSA-N
MW521.20 g/mol
LogP5.42
Rot. Bonds6

About N'-[(E)-[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-N-(3,4-dichlorophenyl)oxamide

N'-[(E)-[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-N-(3,4-dichlorophenyl)oxamide (PubChem CID 45054809) has the molecular formula C22H16BrCl2N3O3 and a molecular weight of 521.20 g/mol. Its IUPAC name is N'-[(E)-[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-N-(3,4-dichlorophenyl)oxamide.

Molecular Properties

Compound NameN'-[(E)-[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-N-(3,4-dichlorophenyl)oxamide
PubChem CID45054809
Molecular FormulaC22H16BrCl2N3O3
Molecular Weight521.20 g/mol
Exact Mass518.98
IUPAC NameN'-[(E)-[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-N-(3,4-dichlorophenyl)oxamide
SMILESO=C(N/N=C/c1ccccc1OCc1ccc(Br)cc1)C(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H16BrCl2N3O3/c23-16-7-5-14(6-8-16)13-31-20-4-2-1-3-15(20)12-26-28-22(30)21(29)27-17-9-10-18(24)19(25)11-17/h1-12H,13H2,(H,27,29)(H,28,30)/b26-12+
InChIKeyPEUQCKWOOXADKF-RPPGKUMJSA-N
XLogP5.42
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.20
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[2-[(4-bromophenyl)carbamoyl]phenyl]-N'-[[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]oxamide
CID 4583774
N'-[(E)-[2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-N-(3-methoxyphenyl)oxamide
CID 51061218
N'-[(2-bromophenyl)methylideneamino]-N-(3,4-dichlorophenyl)oxamide
CID 4147303
N'-[(Z)-[2-[2-(3,4-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-methylphenyl)oxamide
CID 126156631
N-(3,4-dimethylphenyl)-N'-[(Z)-[2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]oxamide
CID 8902607
N-(4-fluorophenyl)-N'-[(Z)-(2-phenylmethoxyphenyl)methylideneamino]oxamide
CID 6263424
N'-[[2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-N-(4-ethylphenyl)oxamide
CID 4695388
N-(3-chloro-4-methoxyphenyl)-N'-[(Z)-(2-ethoxyphenyl)methylideneamino]oxamide
CID 94833531
N'-[[2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-N-(3,4-dichlorophenyl)propanediamide
CID 4669698
N'-[(E)-(5-bromo-2-phenylmethoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)oxamide
CID 51060784
N'-[(Z)-[2-[2-(3,4-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-ethoxyphenyl)oxamide
CID 126276759
N'-[[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-N-(3,4-dichlorophenyl)oxamide
CID 3856543

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-N-(3,4-dichlorophenyl)oxamide?
The IUPAC name of N'-[(E)-[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-N-(3,4-dichlorophenyl)oxamide (CID 45054809) is N'-[(E)-[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-N-(3,4-dichlorophenyl)oxamide.
What is the SMILES notation for N'-[(E)-[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-N-(3,4-dichlorophenyl)oxamide?
The canonical SMILES for N'-[(E)-[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-N-(3,4-dichlorophenyl)oxamide is O=C(N/N=C/c1ccccc1OCc1ccc(Br)cc1)C(=O)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of N'-[(E)-[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-N-(3,4-dichlorophenyl)oxamide?
The InChIKey is PEUQCKWOOXADKF-RPPGKUMJSA-N. The full InChI is InChI=1S/C22H16BrCl2N3O3/c23-16-7-5-14(6-8-16)13-31-20-4-2-1-3-15(20)12-26-28-22(30)21(29)27-17-9-10-18(24)19(25)11-17/h1-12H,13H2,(H,27,29)(H,28,30)/b26-12+.
What are the key properties of N'-[(E)-[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-N-(3,4-dichlorophenyl)oxamide?
N'-[(E)-[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-N-(3,4-dichlorophenyl)oxamide has a molecular weight of 521.20 g/mol, XLogP of 5.42, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-N-(3,4-dichlorophenyl)oxamide is sourced from PubChem (CID 45054809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).