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

C21H22FN3O4 — CID 4561399

IUPACN-(2-fluorophenyl)-N'-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]butanediamide
SMILESC=CCc1cc(C=NNC(=O)CCC(=O)Nc2ccccc2F)cc(OC)c1O
InChIInChI=1S/C21H22FN3O4/c1-3-6-15-11-14(12-18(29-2)21(15)28)13-23-25-20(27)10-9-19(26)24-17-8-5-4-7-16(17)22/h3-5,7-8,11-13,28H,1,6,9-10H2,2H3,(H,24,26)(H,25,27)
InChIKeyDKAFDXHMQCBJRB-UHFFFAOYSA-N
MW399.42 g/mol
LogP3.14
Rot. Bonds9

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

N-(2-fluorophenyl)-N'-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]butanediamide (PubChem CID 4561399) has the molecular formula C21H22FN3O4 and a molecular weight of 399.42 g/mol. Its IUPAC name is N-(2-fluorophenyl)-N'-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]butanediamide.

Molecular Properties

Compound NameN-(2-fluorophenyl)-N'-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]butanediamide
PubChem CID4561399
Molecular FormulaC21H22FN3O4
Molecular Weight399.42 g/mol
Exact Mass399.16
IUPAC NameN-(2-fluorophenyl)-N'-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]butanediamide
SMILESC=CCc1cc(C=NNC(=O)CCC(=O)Nc2ccccc2F)cc(OC)c1O
InChIInChI=1S/C21H22FN3O4/c1-3-6-15-11-14(12-18(29-2)21(15)28)13-23-25-20(27)10-9-19(26)24-17-8-5-4-7-16(17)22/h3-5,7-8,11-13,28H,1,6,9-10H2,2H3,(H,24,26)(H,25,27)
InChIKeyDKAFDXHMQCBJRB-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': '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'-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylideneamino]-N-(2-fluorophenyl)butanediamide
CID 4675458
N'-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]-N-(4-methylphenyl)butanediamide
CID 3687046
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)-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide
CID 135614664
N-(4-fluorophenyl)-N'-[(E)-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]propanediamide
CID 135716370
N-(2-fluorophenyl)-N'-[(2-methoxyphenyl)methylideneamino]butanediamide
CID 3921496
N-(2-bromophenyl)-N'-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]-2-methylpropanediamide
CID 3636163
N'-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-N-(2-methoxyphenyl)butanediamide
CID 135606237
N-(2-fluorophenyl)-N'-[(3-methoxyphenyl)methylideneamino]butanediamide
CID 3539008
2-(4-chlorophenyl)sulfanyl-N-[(Z)-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]acetamide
CID 137022015

Frequently Asked Questions

What is the IUPAC name of N-(2-fluorophenyl)-N'-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]butanediamide?
The IUPAC name of N-(2-fluorophenyl)-N'-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]butanediamide (CID 4561399) is N-(2-fluorophenyl)-N'-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]butanediamide.
What is the SMILES notation for N-(2-fluorophenyl)-N'-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]butanediamide?
The canonical SMILES for N-(2-fluorophenyl)-N'-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]butanediamide is C=CCc1cc(C=NNC(=O)CCC(=O)Nc2ccccc2F)cc(OC)c1O.
What is the InChIKey of N-(2-fluorophenyl)-N'-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]butanediamide?
The InChIKey is DKAFDXHMQCBJRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O4/c1-3-6-15-11-14(12-18(29-2)21(15)28)13-23-25-20(27)10-9-19(26)24-17-8-5-4-7-16(17)22/h3-5,7-8,11-13,28H,1,6,9-10H2,2H3,(H,24,26)(H,25,27).
What are the key properties of N-(2-fluorophenyl)-N'-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]butanediamide?
N-(2-fluorophenyl)-N'-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]butanediamide 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-(2-fluorophenyl)-N'-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]butanediamide is sourced from PubChem (CID 4561399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).