N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-4-(4-methylanilino)butanamide

C21H25N3O2 — CID 135425036

IUPACN-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-4-(4-methylanilino)butanamide
SMILESC=CCc1cccc(/C=N/NC(=O)CCCNc2ccc(C)cc2)c1O
InChIInChI=1S/C21H25N3O2/c1-3-6-17-7-4-8-18(21(17)26)15-23-24-20(25)9-5-14-22-19-12-10-16(2)11-13-19/h3-4,7-8,10-13,15,22,26H,1,5-6,9,14H2,2H3,(H,24,25)/b23-15+
InChIKeyMOUFTZXKPJIVSJ-HZHRSRAPSA-N
MW351.45 g/mol
LogP3.77
Rot. Bonds9

About N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-4-(4-methylanilino)butanamide

N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-4-(4-methylanilino)butanamide (PubChem CID 135425036) has the molecular formula C21H25N3O2 and a molecular weight of 351.45 g/mol. Its IUPAC name is N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-4-(4-methylanilino)butanamide.

Molecular Properties

Compound NameN-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-4-(4-methylanilino)butanamide
PubChem CID135425036
Molecular FormulaC21H25N3O2
Molecular Weight351.45 g/mol
Exact Mass351.19
IUPAC NameN-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-4-(4-methylanilino)butanamide
SMILESC=CCc1cccc(/C=N/NC(=O)CCCNc2ccc(C)cc2)c1O
InChIInChI=1S/C21H25N3O2/c1-3-6-17-7-4-8-18(21(17)26)15-23-24-20(25)9-5-14-22-19-12-10-16(2)11-13-19/h3-4,7-8,10-13,15,22,26H,1,5-6,9,14H2,2H3,(H,24,25)/b23-15+
InChIKeyMOUFTZXKPJIVSJ-HZHRSRAPSA-N
XLogP3.77
TPSA73.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-fluorophenyl)-N'-(2-hydroxybenzylidene)-5-oxo-3-pyrrolidinecarbohydrazide
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
2-[(2E)-2-(2-hydroxybenzylidene)hydrazinyl]-N-(2-methylphenyl)-2-oxoacetamide
CID 135419636
N'-(3-allyl-2-hydroxybenzylidene)-2-(4-toluidino)propanohydrazide
CID 135401434
N-benzyl-4-{2-[4-(diethylamino)-2-hydroxybenzylidene]hydrazino}-4-oxobutanamide
CID 135401468
N'-[(1E)-(3-allyl-2-hydroxyphenyl)methylene]-2-[(2-methoxyphenyl)amino]acetohydrazide
CID 135420009
N'-[(1E)-(3-allyl-2-hydroxyphenyl)methylene]-2-(1-naphthylamino)acetohydrazide
CID 135420093
N'-[(1E)-(3-allyl-2-hydroxyphenyl)methylene]-2-[(3-methylphenyl)amino]propanohydrazide
CID 135439753
N'-(3-allyl-2-hydroxybenzylidene)-2-anilinoacetohydrazide
CID 135490294

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-4-(4-methylanilino)butanamide?
The IUPAC name of N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-4-(4-methylanilino)butanamide (CID 135425036) is N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-4-(4-methylanilino)butanamide.
What is the SMILES notation for N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-4-(4-methylanilino)butanamide?
The canonical SMILES for N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-4-(4-methylanilino)butanamide is C=CCc1cccc(/C=N/NC(=O)CCCNc2ccc(C)cc2)c1O.
What is the InChIKey of N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-4-(4-methylanilino)butanamide?
The InChIKey is MOUFTZXKPJIVSJ-HZHRSRAPSA-N. The full InChI is InChI=1S/C21H25N3O2/c1-3-6-17-7-4-8-18(21(17)26)15-23-24-20(25)9-5-14-22-19-12-10-16(2)11-13-19/h3-4,7-8,10-13,15,22,26H,1,5-6,9,14H2,2H3,(H,24,25)/b23-15+.
What are the key properties of N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-4-(4-methylanilino)butanamide?
N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-4-(4-methylanilino)butanamide has a molecular weight of 351.45 g/mol, XLogP of 3.77, 9 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]-4-(4-methylanilino)butanamide is sourced from PubChem (CID 135425036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).