N-(3-chloro-4-methylphenyl)-N'-[(2-prop-2-enoxyphenyl)methylideneamino]propanediamide

C20H20ClN3O3 — CID 3959543

IUPACN-(3-chloro-4-methylphenyl)-N'-[(2-prop-2-enoxyphenyl)methylideneamino]propanediamide
SMILESC=CCOc1ccccc1C=NNC(=O)CC(=O)Nc1ccc(C)c(Cl)c1
InChIInChI=1S/C20H20ClN3O3/c1-3-10-27-18-7-5-4-6-15(18)13-22-24-20(26)12-19(25)23-16-9-8-14(2)17(21)11-16/h3-9,11,13H,1,10,12H2,2H3,(H,23,25)(H,24,26)
InChIKeyZABLFFKWSJTSNJ-UHFFFAOYSA-N
MW385.85 g/mol
LogP3.69
Rot. Bonds8

About N-(3-chloro-4-methylphenyl)-N'-[(2-prop-2-enoxyphenyl)methylideneamino]propanediamide

N-(3-chloro-4-methylphenyl)-N'-[(2-prop-2-enoxyphenyl)methylideneamino]propanediamide (PubChem CID 3959543) has the molecular formula C20H20ClN3O3 and a molecular weight of 385.85 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-N'-[(2-prop-2-enoxyphenyl)methylideneamino]propanediamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-N'-[(2-prop-2-enoxyphenyl)methylideneamino]propanediamide
PubChem CID3959543
Molecular FormulaC20H20ClN3O3
Molecular Weight385.85 g/mol
Exact Mass385.12
IUPAC NameN-(3-chloro-4-methylphenyl)-N'-[(2-prop-2-enoxyphenyl)methylideneamino]propanediamide
SMILESC=CCOc1ccccc1C=NNC(=O)CC(=O)Nc1ccc(C)c(Cl)c1
InChIInChI=1S/C20H20ClN3O3/c1-3-10-27-18-7-5-4-6-15(18)13-22-24-20(26)12-19(25)23-16-9-8-14(2)17(21)11-16/h3-9,11,13H,1,10,12H2,2H3,(H,23,25)(H,24,26)
InChIKeyZABLFFKWSJTSNJ-UHFFFAOYSA-N
XLogP3.69
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.85
LogP ≤ 53.69
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3-chloro-4-methylphenyl)-N'-[[2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]propanediamide
CID 4663988
N-(3-chloro-4-methylphenyl)-N'-[(2-chlorophenyl)methylideneamino]propanediamide
CID 3421527
N-(2,3-dichlorophenyl)-N'-[(2-prop-2-enoxyphenyl)methylideneamino]propanediamide
CID 5154234
N-(3-chloro-4-methylphenyl)-2-(2-prop-2-enoxyanilino)acetamide
CID 54824696
N'-[[2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-N-(3,4-dichlorophenyl)propanediamide
CID 4669698
N,N'-bis[(Z)-(2-prop-2-enoxyphenyl)methylideneamino]butanediamide
CID 6003774
2-(2-methylphenoxy)-N-[(2-prop-2-enoxyphenyl)methylideneamino]acetamide
CID 2251128
N-benzyl-N'-[(Z)-[2-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 126178317
N,N'-bis[(2-prop-2-enoxyphenyl)methylideneamino]pentanediamide
CID 3634510
2-(2,6-dimethylphenoxy)-N-[(E)-(2-prop-2-enoxyphenyl)methylideneamino]acetamide
CID 54788834
N-(3-chloro-4-methylphenyl)-N'-[[2-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]oxamide
CID 3928774
N-(3-chloro-4-methylphenyl)-N'-[(5-chloro-2-propan-2-yloxyphenyl)methylideneamino]propanediamide
CID 4008012

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-N'-[(2-prop-2-enoxyphenyl)methylideneamino]propanediamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-N'-[(2-prop-2-enoxyphenyl)methylideneamino]propanediamide (CID 3959543) is N-(3-chloro-4-methylphenyl)-N'-[(2-prop-2-enoxyphenyl)methylideneamino]propanediamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-N'-[(2-prop-2-enoxyphenyl)methylideneamino]propanediamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-N'-[(2-prop-2-enoxyphenyl)methylideneamino]propanediamide is C=CCOc1ccccc1C=NNC(=O)CC(=O)Nc1ccc(C)c(Cl)c1.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-N'-[(2-prop-2-enoxyphenyl)methylideneamino]propanediamide?
The InChIKey is ZABLFFKWSJTSNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O3/c1-3-10-27-18-7-5-4-6-15(18)13-22-24-20(26)12-19(25)23-16-9-8-14(2)17(21)11-16/h3-9,11,13H,1,10,12H2,2H3,(H,23,25)(H,24,26).
What are the key properties of N-(3-chloro-4-methylphenyl)-N'-[(2-prop-2-enoxyphenyl)methylideneamino]propanediamide?
N-(3-chloro-4-methylphenyl)-N'-[(2-prop-2-enoxyphenyl)methylideneamino]propanediamide has a molecular weight of 385.85 g/mol, XLogP of 3.69, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-N'-[(2-prop-2-enoxyphenyl)methylideneamino]propanediamide is sourced from PubChem (CID 3959543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).