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

C22H24FN3O4 — CID 4675458

IUPACN'-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylideneamino]-N-(2-fluorophenyl)butanediamide
SMILESC=CCc1cc(C=NNC(=O)CCC(=O)Nc2ccccc2F)cc(OCC)c1O
InChIInChI=1S/C22H24FN3O4/c1-3-7-16-12-15(13-19(22(16)29)30-4-2)14-24-26-21(28)11-10-20(27)25-18-9-6-5-8-17(18)23/h3,5-6,8-9,12-14,29H,1,4,7,10-11H2,2H3,(H,25,27)(H,26,28)
InChIKeyRRGIDNTZHMJEEJ-UHFFFAOYSA-N
MW413.45 g/mol
LogP3.53
Rot. Bonds10

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

N'-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylideneamino]-N-(2-fluorophenyl)butanediamide (PubChem CID 4675458) has the molecular formula C22H24FN3O4 and a molecular weight of 413.45 g/mol. Its IUPAC name is N'-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylideneamino]-N-(2-fluorophenyl)butanediamide.

Molecular Properties

Compound NameN'-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylideneamino]-N-(2-fluorophenyl)butanediamide
PubChem CID4675458
Molecular FormulaC22H24FN3O4
Molecular Weight413.45 g/mol
Exact Mass413.18
IUPAC NameN'-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylideneamino]-N-(2-fluorophenyl)butanediamide
SMILESC=CCc1cc(C=NNC(=O)CCC(=O)Nc2ccccc2F)cc(OCC)c1O
InChIInChI=1S/C22H24FN3O4/c1-3-7-16-12-15(13-19(22(16)29)30-4-2)14-24-26-21(28)11-10-20(27)25-18-9-6-5-8-17(18)23/h3,5-6,8-9,12-14,29H,1,4,7,10-11H2,2H3,(H,25,27)(H,26,28)
InChIKeyRRGIDNTZHMJEEJ-UHFFFAOYSA-N
XLogP3.53
TPSA100.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 53.53
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-(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-(2-methoxyphenyl)butanediamide
CID 135684476
N'-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylideneamino]-N-(4-fluorophenyl)propanediamide
CID 3994693
1-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylideneamino]-3-(2-methylphenyl)urea
CID 3885276
N-[(Z)-(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylideneamino]-2-naphthalen-1-yloxyacetamide
CID 136744825
N-[(E)-(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylideneamino]-2-(2-nitrophenoxy)acetamide
CID 137072052
N'-[[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(2-fluorophenyl)butanediamide
CID 4989945
N'-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-N-(2-methoxyphenyl)butanediamide
CID 5175013
N'-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]-N-(4-methylphenyl)butanediamide
CID 3687046
ethyl N-[(1R)-3-[(2Z)-2-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate
CID 137121246
N-butyl-N'-[(E)-(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylideneamino]oxamide
CID 135840035
N-(2-bromophenyl)-N'-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]propanediamide
CID 5136031

Frequently Asked Questions

What is the IUPAC name of N'-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylideneamino]-N-(2-fluorophenyl)butanediamide?
The IUPAC name of N'-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylideneamino]-N-(2-fluorophenyl)butanediamide (CID 4675458) is N'-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylideneamino]-N-(2-fluorophenyl)butanediamide.
What is the SMILES notation for N'-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylideneamino]-N-(2-fluorophenyl)butanediamide?
The canonical SMILES for N'-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylideneamino]-N-(2-fluorophenyl)butanediamide is C=CCc1cc(C=NNC(=O)CCC(=O)Nc2ccccc2F)cc(OCC)c1O.
What is the InChIKey of N'-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylideneamino]-N-(2-fluorophenyl)butanediamide?
The InChIKey is RRGIDNTZHMJEEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O4/c1-3-7-16-12-15(13-19(22(16)29)30-4-2)14-24-26-21(28)11-10-20(27)25-18-9-6-5-8-17(18)23/h3,5-6,8-9,12-14,29H,1,4,7,10-11H2,2H3,(H,25,27)(H,26,28).
What are the key properties of N'-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylideneamino]-N-(2-fluorophenyl)butanediamide?
N'-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylideneamino]-N-(2-fluorophenyl)butanediamide has a molecular weight of 413.45 g/mol, XLogP of 3.53, 10 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-(2-fluorophenyl)butanediamide is sourced from PubChem (CID 4675458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).