N-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-2-(4-chloroanilino)acetamide

C22H18BrCl2N3O2 — CID 126367878

IUPACN-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-2-(4-chloroanilino)acetamide
SMILESO=C(CNc1ccc(Cl)cc1)N/N=C\c1ccc(OCc2ccccc2Cl)c(Br)c1
InChIInChI=1S/C22H18BrCl2N3O2/c23-19-11-15(5-10-21(19)30-14-16-3-1-2-4-20(16)25)12-27-28-22(29)13-26-18-8-6-17(24)7-9-18/h1-12,26H,13-14H2,(H,28,29)/b27-12-
InChIKeyKRUMUAFXHWPCPJ-PPDIBHTLSA-N
MW507.22 g/mol
LogP5.90
Rot. Bonds8

About N-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-2-(4-chloroanilino)acetamide

N-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-2-(4-chloroanilino)acetamide (PubChem CID 126367878) has the molecular formula C22H18BrCl2N3O2 and a molecular weight of 507.22 g/mol. Its IUPAC name is N-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-2-(4-chloroanilino)acetamide.

Molecular Properties

Compound NameN-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-2-(4-chloroanilino)acetamide
PubChem CID126367878
Molecular FormulaC22H18BrCl2N3O2
Molecular Weight507.22 g/mol
Exact Mass505.00
IUPAC NameN-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-2-(4-chloroanilino)acetamide
SMILESO=C(CNc1ccc(Cl)cc1)N/N=C\c1ccc(OCc2ccccc2Cl)c(Br)c1
InChIInChI=1S/C22H18BrCl2N3O2/c23-19-11-15(5-10-21(19)30-14-16-3-1-2-4-20(16)25)12-27-28-22(29)13-26-18-8-6-17(24)7-9-18/h1-12,26H,13-14H2,(H,28,29)/b27-12-
InChIKeyKRUMUAFXHWPCPJ-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

N-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-2-(4-iodoanilino)acetamide
CID 126270444
2-(4-bromoanilino)-N-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide
CID 126358471
N-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-(4-chloroanilino)acetamide
CID 126370489
2-(4-bromoanilino)-N-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]acetamide
CID 126364183
2-(4-bromoanilino)-N-[(Z)-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 126361897
2-(4-bromoanilino)-N-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]acetamide
CID 126349823
2-(4-chloroanilino)-N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]acetamide
CID 126367959
N'-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-N-phenylbutanediamide
CID 3912997
N-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-2-morpholin-4-ylacetamide
CID 26368175
N-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-4-methylbenzamide
CID 126371203
2-(4-bromoanilino)-N-[(Z)-[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 126349752
2-anilino-N-[(Z)-[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 126389209

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-2-(4-chloroanilino)acetamide?
The IUPAC name of N-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-2-(4-chloroanilino)acetamide (CID 126367878) is N-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-2-(4-chloroanilino)acetamide.
What is the SMILES notation for N-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-2-(4-chloroanilino)acetamide?
The canonical SMILES for N-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-2-(4-chloroanilino)acetamide is O=C(CNc1ccc(Cl)cc1)N/N=C\c1ccc(OCc2ccccc2Cl)c(Br)c1.
What is the InChIKey of N-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-2-(4-chloroanilino)acetamide?
The InChIKey is KRUMUAFXHWPCPJ-PPDIBHTLSA-N. The full InChI is InChI=1S/C22H18BrCl2N3O2/c23-19-11-15(5-10-21(19)30-14-16-3-1-2-4-20(16)25)12-27-28-22(29)13-26-18-8-6-17(24)7-9-18/h1-12,26H,13-14H2,(H,28,29)/b27-12-.
What are the key properties of N-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-2-(4-chloroanilino)acetamide?
N-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-2-(4-chloroanilino)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 N-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-2-(4-chloroanilino)acetamide is sourced from PubChem (CID 126367878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).