2-(4-bromoanilino)-N-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide

C23H21BrClN3O3 — CID 126358471

IUPAC2-(4-bromoanilino)-N-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide
SMILESCOc1cc(/C=N\NC(=O)CNc2ccc(Br)cc2)ccc1OCc1ccccc1Cl
InChIInChI=1S/C23H21BrClN3O3/c1-30-22-12-16(6-11-21(22)31-15-17-4-2-3-5-20(17)25)13-27-28-23(29)14-26-19-9-7-18(24)8-10-19/h2-13,26H,14-15H2,1H3,(H,28,29)/b27-13-
InChIKeyDZNZJHQZJHSEFP-WKIKZPBSSA-N
MW502.80 g/mol
LogP5.25
Rot. Bonds9

About 2-(4-bromoanilino)-N-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide

2-(4-bromoanilino)-N-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide (PubChem CID 126358471) has the molecular formula C23H21BrClN3O3 and a molecular weight of 502.80 g/mol. Its IUPAC name is 2-(4-bromoanilino)-N-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-(4-bromoanilino)-N-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide
PubChem CID126358471
Molecular FormulaC23H21BrClN3O3
Molecular Weight502.80 g/mol
Exact Mass501.05
IUPAC Name2-(4-bromoanilino)-N-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide
SMILESCOc1cc(/C=N\NC(=O)CNc2ccc(Br)cc2)ccc1OCc1ccccc1Cl
InChIInChI=1S/C23H21BrClN3O3/c1-30-22-12-16(6-11-21(22)31-15-17-4-2-3-5-20(17)25)13-27-28-23(29)14-26-19-9-7-18(24)8-10-19/h2-13,26H,14-15H2,1H3,(H,28,29)/b27-13-
InChIKeyDZNZJHQZJHSEFP-WKIKZPBSSA-N
XLogP5.25
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.80
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-bromoanilino)-N-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]acetamide
CID 126364183
2-(4-bromophenoxy)-N-[(E)-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide
CID 19169684
2-(4-bromoanilino)-N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide
CID 126370173
N-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-2-(4-chloroanilino)acetamide
CID 126367878
N-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-2-(4-iodoanilino)acetamide
CID 126270444
2-(4-bromoanilino)-N-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]acetamide
CID 126349823
N-[(E)-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-cyanoacetamide
CID 5350121
N-[(E)-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(4-ethylphenyl)acetamide
CID 126370963
2-amino-N-[(E)-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]benzamide
CID 110340971
[[3-[(2-chlorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]urea
CID 900207
4-(2-bromo-4-ethylphenoxy)-N-[(E)-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]butanamide
CID 19208235
4-chloro-N-[(E)-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]benzamide
CID 19169715

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromoanilino)-N-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide?
The IUPAC name of 2-(4-bromoanilino)-N-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide (CID 126358471) is 2-(4-bromoanilino)-N-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide.
What is the SMILES notation for 2-(4-bromoanilino)-N-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide?
The canonical SMILES for 2-(4-bromoanilino)-N-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide is COc1cc(/C=N\NC(=O)CNc2ccc(Br)cc2)ccc1OCc1ccccc1Cl.
What is the InChIKey of 2-(4-bromoanilino)-N-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide?
The InChIKey is DZNZJHQZJHSEFP-WKIKZPBSSA-N. The full InChI is InChI=1S/C23H21BrClN3O3/c1-30-22-12-16(6-11-21(22)31-15-17-4-2-3-5-20(17)25)13-27-28-23(29)14-26-19-9-7-18(24)8-10-19/h2-13,26H,14-15H2,1H3,(H,28,29)/b27-13-.
What are the key properties of 2-(4-bromoanilino)-N-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide?
2-(4-bromoanilino)-N-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide has a molecular weight of 502.80 g/mol, XLogP of 5.25, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromoanilino)-N-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide is sourced from PubChem (CID 126358471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).