N'-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide

C20H20F3N3O3 — CID 135765596

IUPACN'-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide
SMILESCc1cc(/C=N/NC(=O)CCC(=O)Nc2cccc(C(F)(F)F)c2)cc(C)c1O
InChIInChI=1S/C20H20F3N3O3/c1-12-8-14(9-13(2)19(12)29)11-24-26-18(28)7-6-17(27)25-16-5-3-4-15(10-16)20(21,22)23/h3-5,8-11,29H,6-7H2,1-2H3,(H,25,27)(H,26,28)/b24-11+
InChIKeyYGUCSLISDQIWKW-BHGWPJFGSA-N
MW407.39 g/mol
LogP3.90
Rot. Bonds6

About N'-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide

N'-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide (PubChem CID 135765596) has the molecular formula C20H20F3N3O3 and a molecular weight of 407.39 g/mol. Its IUPAC name is N'-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide.

Molecular Properties

Compound NameN'-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide
PubChem CID135765596
Molecular FormulaC20H20F3N3O3
Molecular Weight407.39 g/mol
Exact Mass407.15
IUPAC NameN'-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide
SMILESCc1cc(/C=N/NC(=O)CCC(=O)Nc2cccc(C(F)(F)F)c2)cc(C)c1O
InChIInChI=1S/C20H20F3N3O3/c1-12-8-14(9-13(2)19(12)29)11-24-26-18(28)7-6-17(27)25-16-5-3-4-15(10-16)20(21,22)23/h3-5,8-11,29H,6-7H2,1-2H3,(H,25,27)(H,26,28)/b24-11+
InChIKeyYGUCSLISDQIWKW-BHGWPJFGSA-N
XLogP3.90
TPSA90.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.39
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide
CID 135765580
N'-[(E)-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide
CID 135614664
ethyl 2-[4-[[[4-oxo-4-[3-(trifluoromethyl)anilino]butanoyl]hydrazinylidene]methyl]phenoxy]acetate
CID 3522659
N'-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide
CID 4288466
N'-[(2-hydroxynaphthalen-1-yl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide
CID 3337739
N'-[(4-fluorophenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide
CID 1101273
N'-[(3-methoxy-4-methylphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide
CID 3886822
N'-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide
CID 3344111
N'-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide
CID 4312607
N,N'-bis[3-(trifluoromethyl)phenyl]hexanediamide
CID 5058568
N-[3-(trifluoromethyl)phenyl]hexanamide
CID 4609508
N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)anilino]acetamide
CID 135659384

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide?
The IUPAC name of N'-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide (CID 135765596) is N'-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide.
What is the SMILES notation for N'-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide?
The canonical SMILES for N'-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide is Cc1cc(/C=N/NC(=O)CCC(=O)Nc2cccc(C(F)(F)F)c2)cc(C)c1O.
What is the InChIKey of N'-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide?
The InChIKey is YGUCSLISDQIWKW-BHGWPJFGSA-N. The full InChI is InChI=1S/C20H20F3N3O3/c1-12-8-14(9-13(2)19(12)29)11-24-26-18(28)7-6-17(27)25-16-5-3-4-15(10-16)20(21,22)23/h3-5,8-11,29H,6-7H2,1-2H3,(H,25,27)(H,26,28)/b24-11+.
What are the key properties of N'-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide?
N'-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide has a molecular weight of 407.39 g/mol, XLogP of 3.90, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide is sourced from PubChem (CID 135765596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).