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

C22H22F3N3O4 — CID 135614664

IUPACN'-[(E)-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide
SMILESC=CCc1cc(/C=N/NC(=O)CCC(=O)Nc2cccc(C(F)(F)F)c2)cc(OC)c1O
InChIInChI=1S/C22H22F3N3O4/c1-3-5-15-10-14(11-18(32-2)21(15)31)13-26-28-20(30)9-8-19(29)27-17-7-4-6-16(12-17)22(23,24)25/h3-4,6-7,10-13,31H,1,5,8-9H2,2H3,(H,27,29)(H,28,30)/b26-13+
InChIKeySBUZRXWIFKKQGK-LGJNPRDNSA-N
MW449.43 g/mol
LogP4.02
Rot. Bonds9

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

N'-[(E)-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide (PubChem CID 135614664) has the molecular formula C22H22F3N3O4 and a molecular weight of 449.43 g/mol. Its IUPAC name is N'-[(E)-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide.

Molecular Properties

Compound NameN'-[(E)-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide
PubChem CID135614664
Molecular FormulaC22H22F3N3O4
Molecular Weight449.43 g/mol
Exact Mass449.16
IUPAC NameN'-[(E)-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide
SMILESC=CCc1cc(/C=N/NC(=O)CCC(=O)Nc2cccc(C(F)(F)F)c2)cc(OC)c1O
InChIInChI=1S/C22H22F3N3O4/c1-3-5-15-10-14(11-18(32-2)21(15)31)13-26-28-20(30)9-8-19(29)27-17-7-4-6-16(12-17)22(23,24)25/h3-4,6-7,10-13,31H,1,5,8-9H2,2H3,(H,27,29)(H,28,30)/b26-13+
InChIKeySBUZRXWIFKKQGK-LGJNPRDNSA-N
XLogP4.02
TPSA100.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.43
LogP ≤ 54.02
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'-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]-N-(4-methylphenyl)butanediamide
CID 3687046
N'-[(E)-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]-N-(2-methoxyphenyl)butanediamide
CID 135684476
N'-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide
CID 135765596
N-(2-fluorophenyl)-N'-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]butanediamide
CID 4561399
N-(4-fluorophenyl)-N'-[(E)-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]propanediamide
CID 135716370
N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)anilino]acetamide
CID 135659384
N'-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide
CID 4312607
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-3,5-dimethylphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide
CID 135765580
N'-[(3-methoxy-4-methylphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide
CID 3886822
N-(4-ethoxyphenyl)-N'-[(E)-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]propanediamide
CID 135607551

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide?
The IUPAC name of N'-[(E)-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide (CID 135614664) is N'-[(E)-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide.
What is the SMILES notation for N'-[(E)-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide?
The canonical SMILES for N'-[(E)-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide is C=CCc1cc(/C=N/NC(=O)CCC(=O)Nc2cccc(C(F)(F)F)c2)cc(OC)c1O.
What is the InChIKey of N'-[(E)-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide?
The InChIKey is SBUZRXWIFKKQGK-LGJNPRDNSA-N. The full InChI is InChI=1S/C22H22F3N3O4/c1-3-5-15-10-14(11-18(32-2)21(15)31)13-26-28-20(30)9-8-19(29)27-17-7-4-6-16(12-17)22(23,24)25/h3-4,6-7,10-13,31H,1,5,8-9H2,2H3,(H,27,29)(H,28,30)/b26-13+.
What are the key properties of N'-[(E)-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide?
N'-[(E)-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide has a molecular weight of 449.43 g/mol, XLogP of 4.02, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide is sourced from PubChem (CID 135614664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).