N'-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-N-phenylpropanediamide

C23H19Cl2N3O3 — CID 4233936

IUPACN'-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-N-phenylpropanediamide
SMILESO=C(CC(=O)Nc1ccccc1)NN=Cc1ccc(OCc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C23H19Cl2N3O3/c24-18-9-8-17(21(25)12-18)15-31-20-10-6-16(7-11-20)14-26-28-23(30)13-22(29)27-19-4-2-1-3-5-19/h1-12,14H,13,15H2,(H,27,29)(H,28,30)
InChIKeyHBLNLRVPKSNLGA-UHFFFAOYSA-N
MW456.33 g/mol
LogP5.05
Rot. Bonds8

About N'-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-N-phenylpropanediamide

N'-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-N-phenylpropanediamide (PubChem CID 4233936) has the molecular formula C23H19Cl2N3O3 and a molecular weight of 456.33 g/mol. Its IUPAC name is N'-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-N-phenylpropanediamide.

Molecular Properties

Compound NameN'-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-N-phenylpropanediamide
PubChem CID4233936
Molecular FormulaC23H19Cl2N3O3
Molecular Weight456.33 g/mol
Exact Mass455.08
IUPAC NameN'-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-N-phenylpropanediamide
SMILESO=C(CC(=O)Nc1ccccc1)NN=Cc1ccc(OCc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C23H19Cl2N3O3/c24-18-9-8-17(21(25)12-18)15-31-20-10-6-16(7-11-20)14-26-28-23(30)13-22(29)27-19-4-2-1-3-5-19/h1-12,14H,13,15H2,(H,27,29)(H,28,30)
InChIKeyHBLNLRVPKSNLGA-UHFFFAOYSA-N
XLogP5.05
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.33
LogP ≤ 55.05
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'-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-N-(2-fluorophenyl)propanediamide
CID 3919120
N'-[[4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-N-(4-ethoxyphenyl)propanediamide
CID 3315682
N-(3-chlorophenyl)-N'-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]oxamide
CID 4578191
N-phenyl-N'-[(4-phenylmethoxyphenyl)methylideneamino]propanediamide
CID 3990065
N-[(E)-benzylideneamino]-4-[(2,4-dichlorophenyl)methoxy]benzamide
CID 51061576
N-(4-chlorophenyl)-N'-[(E)-[4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]pentanediamide
CID 6871476
N'-[[4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-N-(3-methoxyphenyl)propanediamide
CID 4218873
N'-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-N-phenylbutanediamide
CID 3912997
4-chloro-N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 94847907
N-(2,5-dichlorophenyl)-N'-[(E)-[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]oxamide
CID 19658498
2-[4-[(E)-[[4-[(2,4-dichlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 51061822
N'-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(3-methoxyphenyl)propanediamide
CID 3345066

Frequently Asked Questions

What is the IUPAC name of N'-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-N-phenylpropanediamide?
The IUPAC name of N'-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-N-phenylpropanediamide (CID 4233936) is N'-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-N-phenylpropanediamide.
What is the SMILES notation for N'-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-N-phenylpropanediamide?
The canonical SMILES for N'-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-N-phenylpropanediamide is O=C(CC(=O)Nc1ccccc1)NN=Cc1ccc(OCc2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of N'-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-N-phenylpropanediamide?
The InChIKey is HBLNLRVPKSNLGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl2N3O3/c24-18-9-8-17(21(25)12-18)15-31-20-10-6-16(7-11-20)14-26-28-23(30)13-22(29)27-19-4-2-1-3-5-19/h1-12,14H,13,15H2,(H,27,29)(H,28,30).
What are the key properties of N'-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-N-phenylpropanediamide?
N'-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-N-phenylpropanediamide has a molecular weight of 456.33 g/mol, XLogP of 5.05, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-N-phenylpropanediamide is sourced from PubChem (CID 4233936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).