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

C23H21Br2N3O3 — CID 126370173

IUPAC2-(4-bromoanilino)-N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide
SMILESCOc1cc(/C=N\NC(=O)CNc2ccc(Br)cc2)ccc1OCc1ccc(Br)cc1
InChIInChI=1S/C23H21Br2N3O3/c1-30-22-12-17(4-11-21(22)31-15-16-2-5-18(24)6-3-16)13-27-28-23(29)14-26-20-9-7-19(25)8-10-20/h2-13,26H,14-15H2,1H3,(H,28,29)/b27-13-
InChIKeyZLLVKRPUXTYRCL-WKIKZPBSSA-N
MW547.25 g/mol
LogP5.36
Rot. Bonds9

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

2-(4-bromoanilino)-N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide (PubChem CID 126370173) has the molecular formula C23H21Br2N3O3 and a molecular weight of 547.25 g/mol. Its IUPAC name is 2-(4-bromoanilino)-N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-(4-bromoanilino)-N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide
PubChem CID126370173
Molecular FormulaC23H21Br2N3O3
Molecular Weight547.25 g/mol
Exact Mass544.99
IUPAC Name2-(4-bromoanilino)-N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide
SMILESCOc1cc(/C=N\NC(=O)CNc2ccc(Br)cc2)ccc1OCc1ccc(Br)cc1
InChIInChI=1S/C23H21Br2N3O3/c1-30-22-12-17(4-11-21(22)31-15-16-2-5-18(24)6-3-16)13-27-28-23(29)14-26-20-9-7-19(25)8-10-20/h2-13,26H,14-15H2,1H3,(H,28,29)/b27-13-
InChIKeyZLLVKRPUXTYRCL-WKIKZPBSSA-N
XLogP5.36
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.25
LogP ≤ 55.36
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-[(4-bromophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 126361897
2-(4-bromoanilino)-N-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide
CID 126358471
2-(4-bromophenyl)-N-[(E)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide
CID 19061546
[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]urea
CID 4508535
N-[(E)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 126325475
N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(2,4-dimethylphenyl)acetamide
CID 133145339
N-[(Z)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-fluoroanilino)acetamide
CID 126368738
1-[(E)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-phenylurea
CID 110508757
2-[4-[(E)-[[2-(4-bromophenyl)acetyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetic acid
CID 19061536
N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-thiophen-2-ylacetamide
CID 126204429
2-(4-bromoanilino)-N-[(Z)-(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 126362656
N'-[(Z)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-N-(3-chlorophenyl)propanediamide
CID 171979469

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromoanilino)-N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide?
The IUPAC name of 2-(4-bromoanilino)-N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide (CID 126370173) is 2-(4-bromoanilino)-N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide.
What is the SMILES notation for 2-(4-bromoanilino)-N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide?
The canonical SMILES for 2-(4-bromoanilino)-N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide is COc1cc(/C=N\NC(=O)CNc2ccc(Br)cc2)ccc1OCc1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromoanilino)-N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide?
The InChIKey is ZLLVKRPUXTYRCL-WKIKZPBSSA-N. The full InChI is InChI=1S/C23H21Br2N3O3/c1-30-22-12-17(4-11-21(22)31-15-16-2-5-18(24)6-3-16)13-27-28-23(29)14-26-20-9-7-19(25)8-10-20/h2-13,26H,14-15H2,1H3,(H,28,29)/b27-13-.
What are the key properties of 2-(4-bromoanilino)-N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide?
2-(4-bromoanilino)-N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide has a molecular weight of 547.25 g/mol, XLogP of 5.36, 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-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide is sourced from PubChem (CID 126370173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).