N'-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-N-(2-chlorophenyl)propanediamide

C23H17BrCl3N3O3 — CID 4991419

IUPACN'-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-N-(2-chlorophenyl)propanediamide
SMILESO=C(CC(=O)Nc1ccccc1Cl)NN=Cc1ccc(OCc2ccc(Cl)c(Cl)c2)c(Br)c1
InChIInChI=1S/C23H17BrCl3N3O3/c24-16-9-14(6-8-21(16)33-13-15-5-7-17(25)19(27)10-15)12-28-30-23(32)11-22(31)29-20-4-2-1-3-18(20)26/h1-10,12H,11,13H2,(H,29,31)(H,30,32)
InChIKeyHLLXWTKXZWTNAF-UHFFFAOYSA-N
MW569.67 g/mol
LogP6.47
Rot. Bonds8

About N'-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-N-(2-chlorophenyl)propanediamide

N'-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-N-(2-chlorophenyl)propanediamide (PubChem CID 4991419) has the molecular formula C23H17BrCl3N3O3 and a molecular weight of 569.67 g/mol. Its IUPAC name is N'-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-N-(2-chlorophenyl)propanediamide.

Molecular Properties

Compound NameN'-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-N-(2-chlorophenyl)propanediamide
PubChem CID4991419
Molecular FormulaC23H17BrCl3N3O3
Molecular Weight569.67 g/mol
Exact Mass566.95
IUPAC NameN'-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-N-(2-chlorophenyl)propanediamide
SMILESO=C(CC(=O)Nc1ccccc1Cl)NN=Cc1ccc(OCc2ccc(Cl)c(Cl)c2)c(Br)c1
InChIInChI=1S/C23H17BrCl3N3O3/c24-16-9-14(6-8-21(16)33-13-15-5-7-17(25)19(27)10-15)12-28-30-23(32)11-22(31)29-20-4-2-1-3-18(20)26/h1-10,12H,11,13H2,(H,29,31)(H,30,32)
InChIKeyHLLXWTKXZWTNAF-UHFFFAOYSA-N
XLogP6.47
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.67
LogP ≤ 56.47
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-methylphenyl)methoxy]phenyl]methylideneamino]-N-(2-chlorophenyl)butanediamide
CID 3933609
N'-[(3-bromo-4-phenylmethoxyphenyl)methylideneamino]-N-(2-fluorophenyl)propanediamide
CID 5135445
N-(2-chlorophenyl)-N'-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]propanediamide
CID 3976295
N'-[[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-N-(4-chlorophenyl)propanediamide
CID 3929514
N-(2,3-dichlorophenyl)-N'-[[2-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]propanediamide
CID 4241440
N-(2-chlorophenyl)-N'-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]propanediamide
CID 4593284
N'-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-N-(2-chlorophenyl)propanediamide
CID 4540303
N'-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-N-(2-chlorophenyl)butanediamide
CID 4993085
N'-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-(2-chlorophenyl)propanediamide
CID 3643750
N'-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(2,3-dichlorophenyl)propanediamide
CID 4587955
1-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-(2-methylphenyl)urea
CID 5233343
N-(2-chlorophenyl)-N'-[(3-methoxy-4-propoxyphenyl)methylideneamino]propanediamide
CID 3303970

Frequently Asked Questions

What is the IUPAC name of N'-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-N-(2-chlorophenyl)propanediamide?
The IUPAC name of N'-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-N-(2-chlorophenyl)propanediamide (CID 4991419) is N'-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-N-(2-chlorophenyl)propanediamide.
What is the SMILES notation for N'-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-N-(2-chlorophenyl)propanediamide?
The canonical SMILES for N'-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-N-(2-chlorophenyl)propanediamide is O=C(CC(=O)Nc1ccccc1Cl)NN=Cc1ccc(OCc2ccc(Cl)c(Cl)c2)c(Br)c1.
What is the InChIKey of N'-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-N-(2-chlorophenyl)propanediamide?
The InChIKey is HLLXWTKXZWTNAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17BrCl3N3O3/c24-16-9-14(6-8-21(16)33-13-15-5-7-17(25)19(27)10-15)12-28-30-23(32)11-22(31)29-20-4-2-1-3-18(20)26/h1-10,12H,11,13H2,(H,29,31)(H,30,32).
What are the key properties of N'-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-N-(2-chlorophenyl)propanediamide?
N'-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-N-(2-chlorophenyl)propanediamide has a molecular weight of 569.67 g/mol, XLogP of 6.47, 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-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-N-(2-chlorophenyl)propanediamide is sourced from PubChem (CID 4991419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).