N-(4-ethoxyphenyl)-N'-[(E)-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]propanediamide

C22H25N3O5 — CID 135607551

IUPACN-(4-ethoxyphenyl)-N'-[(E)-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]propanediamide
SMILESC=CCc1cc(/C=N/NC(=O)CC(=O)Nc2ccc(OCC)cc2)cc(OC)c1O
InChIInChI=1S/C22H25N3O5/c1-4-6-16-11-15(12-19(29-3)22(16)28)14-23-25-21(27)13-20(26)24-17-7-9-18(10-8-17)30-5-2/h4,7-12,14,28H,1,5-6,13H2,2-3H3,(H,24,26)(H,25,27)/b23-14+
InChIKeyKAOXZLHAVLJMRI-OEAKJJBVSA-N
MW411.46 g/mol
LogP3.01
Rot. Bonds10

About N-(4-ethoxyphenyl)-N'-[(E)-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]propanediamide

N-(4-ethoxyphenyl)-N'-[(E)-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]propanediamide (PubChem CID 135607551) has the molecular formula C22H25N3O5 and a molecular weight of 411.46 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-N'-[(E)-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]propanediamide.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-N'-[(E)-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]propanediamide
PubChem CID135607551
Molecular FormulaC22H25N3O5
Molecular Weight411.46 g/mol
Exact Mass411.18
IUPAC NameN-(4-ethoxyphenyl)-N'-[(E)-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]propanediamide
SMILESC=CCc1cc(/C=N/NC(=O)CC(=O)Nc2ccc(OCC)cc2)cc(OC)c1O
InChIInChI=1S/C22H25N3O5/c1-4-6-16-11-15(12-19(29-3)22(16)28)14-23-25-21(27)13-20(26)24-17-7-9-18(10-8-17)30-5-2/h4,7-12,14,28H,1,5-6,13H2,2-3H3,(H,24,26)(H,25,27)/b23-14+
InChIKeyKAOXZLHAVLJMRI-OEAKJJBVSA-N
XLogP3.01
TPSA109.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'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-(4-fluorophenyl)-N'-[(E)-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]propanediamide
CID 135716370
N'-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylideneamino]-N-(4-fluorophenyl)propanediamide
CID 3994693
N'-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]-N-(4-methylphenyl)butanediamide
CID 3687046
N-(2-bromophenyl)-N'-[(E)-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]propanediamide
CID 135679858
N-(2-bromophenyl)-N'-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]propanediamide
CID 5136031
N'-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-N-(4-ethoxyphenyl)propanediamide
CID 4011727
N'-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-N-(4-ethoxyphenyl)propanediamide
CID 3883682
N'-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)propanediamide
CID 3473434
N'-[(E)-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]-N-(2-methoxyphenyl)butanediamide
CID 135684476
N-(4-ethoxyphenyl)-N'-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]propanediamide
CID 135679720
N-(4-ethoxyphenyl)-N'-[(3-hydroxyphenyl)methylideneamino]propanediamide
CID 4299291
N'-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-N-(4-ethoxyphenyl)butanediamide
CID 4210706

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-N'-[(E)-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]propanediamide?
The IUPAC name of N-(4-ethoxyphenyl)-N'-[(E)-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]propanediamide (CID 135607551) is N-(4-ethoxyphenyl)-N'-[(E)-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]propanediamide.
What is the SMILES notation for N-(4-ethoxyphenyl)-N'-[(E)-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]propanediamide?
The canonical SMILES for N-(4-ethoxyphenyl)-N'-[(E)-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]propanediamide is C=CCc1cc(/C=N/NC(=O)CC(=O)Nc2ccc(OCC)cc2)cc(OC)c1O.
What is the InChIKey of N-(4-ethoxyphenyl)-N'-[(E)-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]propanediamide?
The InChIKey is KAOXZLHAVLJMRI-OEAKJJBVSA-N. The full InChI is InChI=1S/C22H25N3O5/c1-4-6-16-11-15(12-19(29-3)22(16)28)14-23-25-21(27)13-20(26)24-17-7-9-18(10-8-17)30-5-2/h4,7-12,14,28H,1,5-6,13H2,2-3H3,(H,24,26)(H,25,27)/b23-14+.
What are the key properties of N-(4-ethoxyphenyl)-N'-[(E)-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]propanediamide?
N-(4-ethoxyphenyl)-N'-[(E)-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]propanediamide has a molecular weight of 411.46 g/mol, XLogP of 3.01, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-N'-[(E)-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]propanediamide is sourced from PubChem (CID 135607551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).