2-(4-bromoanilino)-N-[(Z)-[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]acetamide

C22H18BrCl2N3O2 — CID 126349752

IUPAC2-(4-bromoanilino)-N-[(Z)-[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]acetamide
SMILESO=C(CNc1ccc(Br)cc1)N/N=C\c1ccccc1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C22H18BrCl2N3O2/c23-17-6-9-19(10-7-17)26-13-22(29)28-27-12-15-3-1-2-4-21(15)30-14-16-5-8-18(24)11-20(16)25/h1-12,26H,13-14H2,(H,28,29)/b27-12-
InChIKeyITSDIXZSEUUVQI-PPDIBHTLSA-N
MW507.22 g/mol
LogP5.90
Rot. Bonds8

About 2-(4-bromoanilino)-N-[(Z)-[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]acetamide

2-(4-bromoanilino)-N-[(Z)-[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]acetamide (PubChem CID 126349752) has the molecular formula C22H18BrCl2N3O2 and a molecular weight of 507.22 g/mol. Its IUPAC name is 2-(4-bromoanilino)-N-[(Z)-[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-(4-bromoanilino)-N-[(Z)-[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]acetamide
PubChem CID126349752
Molecular FormulaC22H18BrCl2N3O2
Molecular Weight507.22 g/mol
Exact Mass505.00
IUPAC Name2-(4-bromoanilino)-N-[(Z)-[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]acetamide
SMILESO=C(CNc1ccc(Br)cc1)N/N=C\c1ccccc1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C22H18BrCl2N3O2/c23-17-6-9-19(10-7-17)26-13-22(29)28-27-12-15-3-1-2-4-21(15)30-14-16-5-8-18(24)11-20(16)25/h1-12,26H,13-14H2,(H,28,29)/b27-12-
InChIKeyITSDIXZSEUUVQI-PPDIBHTLSA-N
XLogP5.90
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.22
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-chlorophenyl)-N-[(E)-[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 21379840
N-[(E)-[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-(2,4-dimethylphenyl)acetamide
CID 99944528
2-bromo-N-[(E)-[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 17245231
N-(2-chlorophenyl)-N'-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]butanediamide
CID 5025171
2-(2,4-dichloroanilino)-N-[(Z)-(2-phenylmethoxyphenyl)methylideneamino]acetamide
CID 6112463
N'-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-N-(3-chlorophenyl)butanediamide
CID 3954725
[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]urea
CID 168533091
N-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-2-(4-chloroanilino)acetamide
CID 126367878
2-(4-bromoanilino)-N-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide
CID 126358471
2-(4-chloroanilino)-N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]acetamide
CID 126367959
N-[(5-bromo-2-methoxyphenyl)methylideneamino]-2-(4-chloroanilino)acetamide
CID 4573568
N-[(E)-[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-nitrobenzamide
CID 124541111

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromoanilino)-N-[(Z)-[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]acetamide?
The IUPAC name of 2-(4-bromoanilino)-N-[(Z)-[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]acetamide (CID 126349752) is 2-(4-bromoanilino)-N-[(Z)-[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]acetamide.
What is the SMILES notation for 2-(4-bromoanilino)-N-[(Z)-[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]acetamide?
The canonical SMILES for 2-(4-bromoanilino)-N-[(Z)-[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]acetamide is O=C(CNc1ccc(Br)cc1)N/N=C\c1ccccc1OCc1ccc(Cl)cc1Cl.
What is the InChIKey of 2-(4-bromoanilino)-N-[(Z)-[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]acetamide?
The InChIKey is ITSDIXZSEUUVQI-PPDIBHTLSA-N. The full InChI is InChI=1S/C22H18BrCl2N3O2/c23-17-6-9-19(10-7-17)26-13-22(29)28-27-12-15-3-1-2-4-21(15)30-14-16-5-8-18(24)11-20(16)25/h1-12,26H,13-14H2,(H,28,29)/b27-12-.
What are the key properties of 2-(4-bromoanilino)-N-[(Z)-[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]acetamide?
2-(4-bromoanilino)-N-[(Z)-[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]acetamide has a molecular weight of 507.22 g/mol, XLogP of 5.90, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromoanilino)-N-[(Z)-[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]acetamide is sourced from PubChem (CID 126349752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).