N'-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylideneamino]-N-(4-fluorophenyl)propanediamide

C21H22FN3O4 — CID 3994693

IUPACN'-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylideneamino]-N-(4-fluorophenyl)propanediamide
SMILESC=CCc1cc(C=NNC(=O)CC(=O)Nc2ccc(F)cc2)cc(OCC)c1O
InChIInChI=1S/C21H22FN3O4/c1-3-5-15-10-14(11-18(21(15)28)29-4-2)13-23-25-20(27)12-19(26)24-17-8-6-16(22)7-9-17/h3,6-11,13,28H,1,4-5,12H2,2H3,(H,24,26)(H,25,27)
InChIKeyJSYWSKGEUJMNIM-UHFFFAOYSA-N
MW399.42 g/mol
LogP3.14
Rot. Bonds9

About N'-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylideneamino]-N-(4-fluorophenyl)propanediamide

N'-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylideneamino]-N-(4-fluorophenyl)propanediamide (PubChem CID 3994693) has the molecular formula C21H22FN3O4 and a molecular weight of 399.42 g/mol. Its IUPAC name is N'-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylideneamino]-N-(4-fluorophenyl)propanediamide.

Molecular Properties

Compound NameN'-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylideneamino]-N-(4-fluorophenyl)propanediamide
PubChem CID3994693
Molecular FormulaC21H22FN3O4
Molecular Weight399.42 g/mol
Exact Mass399.16
IUPAC NameN'-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylideneamino]-N-(4-fluorophenyl)propanediamide
SMILESC=CCc1cc(C=NNC(=O)CC(=O)Nc2ccc(F)cc2)cc(OCC)c1O
InChIInChI=1S/C21H22FN3O4/c1-3-5-15-10-14(11-18(21(15)28)29-4-2)13-23-25-20(27)12-19(26)24-17-8-6-16(22)7-9-17/h3,6-11,13,28H,1,4-5,12H2,2H3,(H,24,26)(H,25,27)
InChIKeyJSYWSKGEUJMNIM-UHFFFAOYSA-N
XLogP3.14
TPSA100.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.42
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(4-ethoxyphenyl)-N'-[(E)-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]propanediamide
CID 135607551
N'-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylideneamino]-N-(2-fluorophenyl)butanediamide
CID 4675458
N'-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-N-(4-fluorophenyl)propanediamide
CID 4552936
N-[4-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylideneamino]phenyl]acetamide
CID 137173872
N-[(Z)-(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylideneamino]-2-naphthalen-1-yloxyacetamide
CID 136744825
N-butyl-N'-[(E)-(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylideneamino]oxamide
CID 135840035
N-[(E)-(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylideneamino]-2-(2-nitrophenoxy)acetamide
CID 137072052
1-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylideneamino]-3-(2-methylphenyl)urea
CID 3885276
N'-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N-(4-methylphenyl)propanediamide
CID 3985767
N'-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]-N-(4-methylphenyl)butanediamide
CID 3687046
N-[[3-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]-5-prop-2-enylphenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-propan-2-ylpropanediamide
CID 3985151

Frequently Asked Questions

What is the IUPAC name of N'-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylideneamino]-N-(4-fluorophenyl)propanediamide?
The IUPAC name of N'-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylideneamino]-N-(4-fluorophenyl)propanediamide (CID 3994693) is N'-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylideneamino]-N-(4-fluorophenyl)propanediamide.
What is the SMILES notation for N'-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylideneamino]-N-(4-fluorophenyl)propanediamide?
The canonical SMILES for N'-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylideneamino]-N-(4-fluorophenyl)propanediamide is C=CCc1cc(C=NNC(=O)CC(=O)Nc2ccc(F)cc2)cc(OCC)c1O.
What is the InChIKey of N'-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylideneamino]-N-(4-fluorophenyl)propanediamide?
The InChIKey is JSYWSKGEUJMNIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O4/c1-3-5-15-10-14(11-18(21(15)28)29-4-2)13-23-25-20(27)12-19(26)24-17-8-6-16(22)7-9-17/h3,6-11,13,28H,1,4-5,12H2,2H3,(H,24,26)(H,25,27).
What are the key properties of N'-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylideneamino]-N-(4-fluorophenyl)propanediamide?
N'-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylideneamino]-N-(4-fluorophenyl)propanediamide has a molecular weight of 399.42 g/mol, XLogP of 3.14, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylideneamino]-N-(4-fluorophenyl)propanediamide is sourced from PubChem (CID 3994693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).