N'-[[2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-N-phenylbutanediamide

C24H22ClN3O3 — CID 4009755

IUPACN'-[[2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-N-phenylbutanediamide
SMILESO=C(CCC(=O)Nc1ccccc1)NN=Cc1ccccc1OCc1ccc(Cl)cc1
InChIInChI=1S/C24H22ClN3O3/c25-20-12-10-18(11-13-20)17-31-22-9-5-4-6-19(22)16-26-28-24(30)15-14-23(29)27-21-7-2-1-3-8-21/h1-13,16H,14-15,17H2,(H,27,29)(H,28,30)
InChIKeyWXMSZLRKCYCVSS-UHFFFAOYSA-N
MW435.91 g/mol
LogP4.79
Rot. Bonds9

About N'-[[2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-N-phenylbutanediamide

N'-[[2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-N-phenylbutanediamide (PubChem CID 4009755) has the molecular formula C24H22ClN3O3 and a molecular weight of 435.91 g/mol. Its IUPAC name is N'-[[2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-N-phenylbutanediamide.

Molecular Properties

Compound NameN'-[[2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-N-phenylbutanediamide
PubChem CID4009755
Molecular FormulaC24H22ClN3O3
Molecular Weight435.91 g/mol
Exact Mass435.13
IUPAC NameN'-[[2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-N-phenylbutanediamide
SMILESO=C(CCC(=O)Nc1ccccc1)NN=Cc1ccccc1OCc1ccc(Cl)cc1
InChIInChI=1S/C24H22ClN3O3/c25-20-12-10-18(11-13-20)17-31-22-9-5-4-6-19(22)16-26-28-24(30)15-14-23(29)27-21-7-2-1-3-8-21/h1-13,16H,14-15,17H2,(H,27,29)(H,28,30)
InChIKeyWXMSZLRKCYCVSS-UHFFFAOYSA-N
XLogP4.79
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.91
LogP ≤ 54.79
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

N-[[2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-phenylpropanamide
CID 3543860
N-(4-iodophenyl)-N'-[(E)-(2-phenylmethoxyphenyl)methylideneamino]butanediamide
CID 46502393
N-(4-methylphenyl)-N'-[(2-phenylmethoxyphenyl)methylideneamino]butanediamide
CID 3289635
2-(4-chlorophenyl)-N-[(E)-[2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 21379839
N'-[[2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-N-(4-methoxyphenyl)propanediamide
CID 3903944
N'-[[2-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-N-(4-methoxyphenyl)butanediamide
CID 5125642
N,N'-bis[(Z)-(2-phenylmethoxyphenyl)methylideneamino]heptanediamide
CID 6089663
N-(3-chloro-4-methylphenyl)-N'-[[2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]propanediamide
CID 4663988
N'-[[2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide
CID 4311932
N'-[[2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-N-(2,3-dichlorophenyl)propanediamide
CID 5029498
4-(butanoylamino)-N-[(2-phenylmethoxyphenyl)methylideneamino]benzamide
CID 3372714
N-[[2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2-methylpropanamide
CID 831292

Frequently Asked Questions

What is the IUPAC name of N'-[[2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-N-phenylbutanediamide?
The IUPAC name of N'-[[2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-N-phenylbutanediamide (CID 4009755) is N'-[[2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-N-phenylbutanediamide.
What is the SMILES notation for N'-[[2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-N-phenylbutanediamide?
The canonical SMILES for N'-[[2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-N-phenylbutanediamide is O=C(CCC(=O)Nc1ccccc1)NN=Cc1ccccc1OCc1ccc(Cl)cc1.
What is the InChIKey of N'-[[2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-N-phenylbutanediamide?
The InChIKey is WXMSZLRKCYCVSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3O3/c25-20-12-10-18(11-13-20)17-31-22-9-5-4-6-19(22)16-26-28-24(30)15-14-23(29)27-21-7-2-1-3-8-21/h1-13,16H,14-15,17H2,(H,27,29)(H,28,30).
What are the key properties of N'-[[2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-N-phenylbutanediamide?
N'-[[2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-N-phenylbutanediamide has a molecular weight of 435.91 g/mol, XLogP of 4.79, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-N-phenylbutanediamide is sourced from PubChem (CID 4009755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).