N'-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]-N-(4-methylphenyl)butanediamide

C22H25N3O4 — CID 3687046

IUPACN'-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]-N-(4-methylphenyl)butanediamide
SMILESC=CCc1cc(C=NNC(=O)CCC(=O)Nc2ccc(C)cc2)cc(OC)c1O
InChIInChI=1S/C22H25N3O4/c1-4-5-17-12-16(13-19(29-3)22(17)28)14-23-25-21(27)11-10-20(26)24-18-8-6-15(2)7-9-18/h4,6-9,12-14,28H,1,5,10-11H2,2-3H3,(H,24,26)(H,25,27)
InChIKeyGQDZPGBZQQKQTE-UHFFFAOYSA-N
MW395.46 g/mol
LogP3.31
Rot. Bonds9

About N'-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]-N-(4-methylphenyl)butanediamide

N'-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]-N-(4-methylphenyl)butanediamide (PubChem CID 3687046) has the molecular formula C22H25N3O4 and a molecular weight of 395.46 g/mol. Its IUPAC name is N'-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]-N-(4-methylphenyl)butanediamide.

Molecular Properties

Compound NameN'-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]-N-(4-methylphenyl)butanediamide
PubChem CID3687046
Molecular FormulaC22H25N3O4
Molecular Weight395.46 g/mol
Exact Mass395.18
IUPAC NameN'-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]-N-(4-methylphenyl)butanediamide
SMILESC=CCc1cc(C=NNC(=O)CCC(=O)Nc2ccc(C)cc2)cc(OC)c1O
InChIInChI=1S/C22H25N3O4/c1-4-5-17-12-16(13-19(29-3)22(17)28)14-23-25-21(27)11-10-20(26)24-18-8-6-15(2)7-9-18/h4,6-9,12-14,28H,1,5,10-11H2,2-3H3,(H,24,26)(H,25,27)
InChIKeyGQDZPGBZQQKQTE-UHFFFAOYSA-N
XLogP3.31
TPSA100.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', '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'-[(E)-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]-N-(2-methoxyphenyl)butanediamide
CID 135684476
N-(4-fluorophenyl)-N'-[(E)-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]propanediamide
CID 135716370
N-(2-fluorophenyl)-N'-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]butanediamide
CID 4561399
N'-[(E)-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide
CID 135614664
N-(4-ethoxyphenyl)-N'-[(E)-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]propanediamide
CID 135607551
N-(2-bromophenyl)-N'-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]propanediamide
CID 5136031
N-(2-bromophenyl)-N'-[(E)-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]propanediamide
CID 135679858
N'-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-N-(4-methylphenyl)propanediamide
CID 135607037
N'-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylideneamino]-N-(4-fluorophenyl)propanediamide
CID 3994693
2-(4-chlorophenyl)sulfanyl-N-[(Z)-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]acetamide
CID 137022015
N'-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylideneamino]-N-(2-fluorophenyl)butanediamide
CID 4675458
2-[2-[2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide
CID 3247785

Frequently Asked Questions

What is the IUPAC name of N'-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]-N-(4-methylphenyl)butanediamide?
The IUPAC name of N'-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]-N-(4-methylphenyl)butanediamide (CID 3687046) is N'-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]-N-(4-methylphenyl)butanediamide.
What is the SMILES notation for N'-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]-N-(4-methylphenyl)butanediamide?
The canonical SMILES for N'-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]-N-(4-methylphenyl)butanediamide is C=CCc1cc(C=NNC(=O)CCC(=O)Nc2ccc(C)cc2)cc(OC)c1O.
What is the InChIKey of N'-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]-N-(4-methylphenyl)butanediamide?
The InChIKey is GQDZPGBZQQKQTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4/c1-4-5-17-12-16(13-19(29-3)22(17)28)14-23-25-21(27)11-10-20(26)24-18-8-6-15(2)7-9-18/h4,6-9,12-14,28H,1,5,10-11H2,2-3H3,(H,24,26)(H,25,27).
What are the key properties of N'-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]-N-(4-methylphenyl)butanediamide?
N'-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]-N-(4-methylphenyl)butanediamide has a molecular weight of 395.46 g/mol, XLogP of 3.31, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]-N-(4-methylphenyl)butanediamide is sourced from PubChem (CID 3687046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).