N'-[[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-N-(4-chlorophenyl)propanediamide

C23H18Br2ClN3O3 — CID 3929514

IUPACN'-[[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-N-(4-chlorophenyl)propanediamide
SMILESO=C(CC(=O)Nc1ccc(Cl)cc1)NN=Cc1ccc(OCc2ccc(Br)cc2)c(Br)c1
InChIInChI=1S/C23H18Br2ClN3O3/c24-17-4-1-15(2-5-17)14-32-21-10-3-16(11-20(21)25)13-27-29-23(31)12-22(30)28-19-8-6-18(26)7-9-19/h1-11,13H,12,14H2,(H,28,30)(H,29,31)
InChIKeyXDFVIKLBJHCPRS-UHFFFAOYSA-N
MW579.68 g/mol
LogP5.92
Rot. Bonds8

About N'-[[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-N-(4-chlorophenyl)propanediamide

N'-[[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-N-(4-chlorophenyl)propanediamide (PubChem CID 3929514) has the molecular formula C23H18Br2ClN3O3 and a molecular weight of 579.68 g/mol. Its IUPAC name is N'-[[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-N-(4-chlorophenyl)propanediamide.

Molecular Properties

Compound NameN'-[[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-N-(4-chlorophenyl)propanediamide
PubChem CID3929514
Molecular FormulaC23H18Br2ClN3O3
Molecular Weight579.68 g/mol
Exact Mass576.94
IUPAC NameN'-[[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-N-(4-chlorophenyl)propanediamide
SMILESO=C(CC(=O)Nc1ccc(Cl)cc1)NN=Cc1ccc(OCc2ccc(Br)cc2)c(Br)c1
InChIInChI=1S/C23H18Br2ClN3O3/c24-17-4-1-15(2-5-17)14-32-21-10-3-16(11-20(21)25)13-27-29-23(31)12-22(30)28-19-8-6-18(26)7-9-19/h1-11,13H,12,14H2,(H,28,30)(H,29,31)
InChIKeyXDFVIKLBJHCPRS-UHFFFAOYSA-N
XLogP5.92
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.68
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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'-[[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-N-(3,4-dimethylphenyl)propanediamide
CID 4680319
2-(4-bromoanilino)-N-[(Z)-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 126361897
N'-[(Z)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-N-(3-chlorophenyl)propanediamide
CID 171979469
N-[(E)-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-(4-fluorophenyl)acetamide
CID 126245549
N'-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-N-(2-chlorophenyl)propanediamide
CID 4991419
N'-[(3-bromo-4-phenylmethoxyphenyl)methylideneamino]-N-(2-fluorophenyl)propanediamide
CID 5135445
N-[(Z)-[3-bromo-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-4-chlorobenzamide
CID 126199927
4-[[2-bromo-4-[(Z)-[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
CID 126222112
N'-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(2,3-dichlorophenyl)propanediamide
CID 4587955
N-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 126323347
1-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-(2-methylphenyl)urea
CID 5233343
N-[1-[2-[[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methylidene]hydrazinyl]-4-methyl-1-oxopentan-2-yl]-4-chlorobenzamide
CID 3515433

Frequently Asked Questions

What is the IUPAC name of N'-[[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-N-(4-chlorophenyl)propanediamide?
The IUPAC name of N'-[[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-N-(4-chlorophenyl)propanediamide (CID 3929514) is N'-[[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-N-(4-chlorophenyl)propanediamide.
What is the SMILES notation for N'-[[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-N-(4-chlorophenyl)propanediamide?
The canonical SMILES for N'-[[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-N-(4-chlorophenyl)propanediamide is O=C(CC(=O)Nc1ccc(Cl)cc1)NN=Cc1ccc(OCc2ccc(Br)cc2)c(Br)c1.
What is the InChIKey of N'-[[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-N-(4-chlorophenyl)propanediamide?
The InChIKey is XDFVIKLBJHCPRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Br2ClN3O3/c24-17-4-1-15(2-5-17)14-32-21-10-3-16(11-20(21)25)13-27-29-23(31)12-22(30)28-19-8-6-18(26)7-9-19/h1-11,13H,12,14H2,(H,28,30)(H,29,31).
What are the key properties of N'-[[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-N-(4-chlorophenyl)propanediamide?
N'-[[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-N-(4-chlorophenyl)propanediamide has a molecular weight of 579.68 g/mol, XLogP of 5.92, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-N-(4-chlorophenyl)propanediamide is sourced from PubChem (CID 3929514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).