N'-[[2-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-N-(2-methylphenyl)butanediamide

C25H23Cl2N3O3 — CID 3575444

IUPACN'-[[2-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-N-(2-methylphenyl)butanediamide
SMILESCc1ccccc1NC(=O)CCC(=O)NN=Cc1ccccc1OCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C25H23Cl2N3O3/c1-17-6-2-4-8-22(17)29-24(31)12-13-25(32)30-28-15-19-7-3-5-9-23(19)33-16-18-10-11-20(26)21(27)14-18/h2-11,14-15H,12-13,16H2,1H3,(H,29,31)(H,30,32)
InChIKeyKDGHQMCGXIMJHI-UHFFFAOYSA-N
MW484.38 g/mol
LogP5.75
Rot. Bonds9

About N'-[[2-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-N-(2-methylphenyl)butanediamide

N'-[[2-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-N-(2-methylphenyl)butanediamide (PubChem CID 3575444) has the molecular formula C25H23Cl2N3O3 and a molecular weight of 484.38 g/mol. Its IUPAC name is N'-[[2-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-N-(2-methylphenyl)butanediamide.

Molecular Properties

Compound NameN'-[[2-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-N-(2-methylphenyl)butanediamide
PubChem CID3575444
Molecular FormulaC25H23Cl2N3O3
Molecular Weight484.38 g/mol
Exact Mass483.11
IUPAC NameN'-[[2-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-N-(2-methylphenyl)butanediamide
SMILESCc1ccccc1NC(=O)CCC(=O)NN=Cc1ccccc1OCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C25H23Cl2N3O3/c1-17-6-2-4-8-22(17)29-24(31)12-13-25(32)30-28-15-19-7-3-5-9-23(19)33-16-18-10-11-20(26)21(27)14-18/h2-11,14-15H,12-13,16H2,1H3,(H,29,31)(H,30,32)
InChIKeyKDGHQMCGXIMJHI-UHFFFAOYSA-N
XLogP5.75
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.38
LogP ≤ 55.75
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

1-[[2-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-(2-methylphenyl)urea
CID 3899116
N'-[[2-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-N-(4-methoxyphenyl)butanediamide
CID 5125642
N-[(E)-[2-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-methylbenzamide
CID 19061038
N-(2,3-dichlorophenyl)-N'-[[2-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]propanediamide
CID 4241440
N-(2,5-dimethylphenyl)-N'-[(2-phenylmethoxyphenyl)methylideneamino]butanediamide
CID 3297104
N'-[(2-methoxyphenyl)methylideneamino]-N-(2-methylphenyl)butanediamide
CID 4023878
N'-[[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-N-(2-methylphenyl)propanediamide
CID 3323945
N'-[[2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-N-phenylbutanediamide
CID 4009755
N-(2-chlorophenyl)-N'-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]butanediamide
CID 5025171
N-(2,5-dimethylphenyl)-N'-[(2-ethoxyphenyl)methylideneamino]butanediamide
CID 3297111
N-(4-methylphenyl)-N'-[(2-phenylmethoxyphenyl)methylideneamino]butanediamide
CID 3289635
N'-[[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-N-(2-methoxyphenyl)butanediamide
CID 3589426

Frequently Asked Questions

What is the IUPAC name of N'-[[2-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-N-(2-methylphenyl)butanediamide?
The IUPAC name of N'-[[2-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-N-(2-methylphenyl)butanediamide (CID 3575444) is N'-[[2-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-N-(2-methylphenyl)butanediamide.
What is the SMILES notation for N'-[[2-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-N-(2-methylphenyl)butanediamide?
The canonical SMILES for N'-[[2-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-N-(2-methylphenyl)butanediamide is Cc1ccccc1NC(=O)CCC(=O)NN=Cc1ccccc1OCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of N'-[[2-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-N-(2-methylphenyl)butanediamide?
The InChIKey is KDGHQMCGXIMJHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23Cl2N3O3/c1-17-6-2-4-8-22(17)29-24(31)12-13-25(32)30-28-15-19-7-3-5-9-23(19)33-16-18-10-11-20(26)21(27)14-18/h2-11,14-15H,12-13,16H2,1H3,(H,29,31)(H,30,32).
What are the key properties of N'-[[2-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-N-(2-methylphenyl)butanediamide?
N'-[[2-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-N-(2-methylphenyl)butanediamide has a molecular weight of 484.38 g/mol, XLogP of 5.75, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[2-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-N-(2-methylphenyl)butanediamide is sourced from PubChem (CID 3575444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).