N'-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-N-(4-methylphenyl)butanediamide

C21H23N3O3 — CID 135517011

IUPACN'-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-N-(4-methylphenyl)butanediamide
SMILESC=CCc1cccc(/C=N/NC(=O)CCC(=O)Nc2ccc(C)cc2)c1O
InChIInChI=1S/C21H23N3O3/c1-3-5-16-6-4-7-17(21(16)27)14-22-24-20(26)13-12-19(25)23-18-10-8-15(2)9-11-18/h3-4,6-11,14,27H,1,5,12-13H2,2H3,(H,23,25)(H,24,26)/b22-14+
InChIKeyCPBXQYSEYRMCIM-HYARGMPZSA-N
MW365.43 g/mol
LogP3.30
Rot. Bonds8

About N'-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-N-(4-methylphenyl)butanediamide

N'-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-N-(4-methylphenyl)butanediamide (PubChem CID 135517011) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is N'-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-N-(4-methylphenyl)butanediamide.

Molecular Properties

Compound NameN'-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-N-(4-methylphenyl)butanediamide
PubChem CID135517011
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC NameN'-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-N-(4-methylphenyl)butanediamide
SMILESC=CCc1cccc(/C=N/NC(=O)CCC(=O)Nc2ccc(C)cc2)c1O
InChIInChI=1S/C21H23N3O3/c1-3-5-16-6-4-7-17(21(16)27)14-22-24-20(26)13-12-19(25)23-18-10-8-15(2)9-11-18/h3-4,6-11,14,27H,1,5,12-13H2,2H3,(H,23,25)(H,24,26)/b22-14+
InChIKeyCPBXQYSEYRMCIM-HYARGMPZSA-N
XLogP3.30
TPSA90.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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

2-(2-(3-Allyl-2-hydroxybenzylidene)hydrazino)-N-(4-methylphenyl)-2-oxoacetamide
CID 135433321
1-(4-Fluoro-phenyl)-5-oxo-pyrrolidine-3-carboxylic acid (2-hydroxy-benzylidene)-hydrazide
CID 135536624
4-[(2E)-2-(2,4-dihydroxybenzylidene)hydrazino]-N-(4-methylphenyl)-4-oxobutanamide
CID 135620064
4-[(2E)-2-(2-hydroxybenzylidene)hydrazino]-N-(4-methylphenyl)-4-oxobutanamide
CID 135683576
N-(4-Fluorophenyl)-3-{N'-[(E)-(4-hydroxyphenyl)methylidene]hydrazinecarbonyl}propanamide
CID 135625972
N'-(3-allyl-2-hydroxybenzylidene)-2-(4-toluidino)propanohydrazide
CID 135401434
N-benzyl-4-{2-[4-(diethylamino)-2-hydroxybenzylidene]hydrazino}-4-oxobutanamide
CID 135401468
4-[(2E)-2-(2-hydroxy-5-methoxybenzylidene)hydrazino]-N-(3-methylphenyl)-4-oxobutanamide
CID 135403927
3-{N'-[(E)-(2,4-Dihydroxyphenyl)methylidene]hydrazinecarbonyl}-N-(4-fluorophenyl)propanamide
CID 135421766
N'-(3-allyl-2-hydroxybenzylidene)-4-[(4-methylphenyl)amino]butanohydrazide
CID 135425036
4-[2-(2-hydroxy-5-nitrobenzylidene)hydrazino]-N-(2-methylphenyl)-4-oxobutanamide
CID 135425066
N'-[(1E)-(3-allyl-2-hydroxyphenyl)methylene]-2-[(3-methylphenyl)amino]propanohydrazide
CID 135439753

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-N-(4-methylphenyl)butanediamide?
The IUPAC name of N'-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-N-(4-methylphenyl)butanediamide (CID 135517011) is N'-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-N-(4-methylphenyl)butanediamide.
What is the SMILES notation for N'-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-N-(4-methylphenyl)butanediamide?
The canonical SMILES for N'-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-N-(4-methylphenyl)butanediamide is C=CCc1cccc(/C=N/NC(=O)CCC(=O)Nc2ccc(C)cc2)c1O.
What is the InChIKey of N'-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-N-(4-methylphenyl)butanediamide?
The InChIKey is CPBXQYSEYRMCIM-HYARGMPZSA-N. The full InChI is InChI=1S/C21H23N3O3/c1-3-5-16-6-4-7-17(21(16)27)14-22-24-20(26)13-12-19(25)23-18-10-8-15(2)9-11-18/h3-4,6-11,14,27H,1,5,12-13H2,2H3,(H,23,25)(H,24,26)/b22-14+.
What are the key properties of N'-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-N-(4-methylphenyl)butanediamide?
N'-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-N-(4-methylphenyl)butanediamide has a molecular weight of 365.43 g/mol, XLogP of 3.30, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-N-(4-methylphenyl)butanediamide is sourced from PubChem (CID 135517011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).