N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]acetamide

C25H31F3N4O3 — CID 135491235

IUPACN-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]acetamide
SMILESCC(C)(C)c1cc(/C=N/NC(=O)CNC(=O)Nc2cccc(C(F)(F)F)c2)cc(C(C)(C)C)c1O
InChIInChI=1S/C25H31F3N4O3/c1-23(2,3)18-10-15(11-19(21(18)34)24(4,5)6)13-30-32-20(33)14-29-22(35)31-17-9-7-8-16(12-17)25(26,27)28/h7-13,34H,14H2,1-6H3,(H,32,33)(H2,29,31,35)/b30-13+
InChIKeyLQZWPIBDTHYGSC-VVEOGCPPSA-N
MW492.54 g/mol
LogP5.28
Rot. Bonds5

About N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]acetamide

N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]acetamide (PubChem CID 135491235) has the molecular formula C25H31F3N4O3 and a molecular weight of 492.54 g/mol. Its IUPAC name is N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]acetamide.

Molecular Properties

Compound NameN-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]acetamide
PubChem CID135491235
Molecular FormulaC25H31F3N4O3
Molecular Weight492.54 g/mol
Exact Mass492.23
IUPAC NameN-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]acetamide
SMILESCC(C)(C)c1cc(/C=N/NC(=O)CNC(=O)Nc2cccc(C(F)(F)F)c2)cc(C(C)(C)C)c1O
InChIInChI=1S/C25H31F3N4O3/c1-23(2,3)18-10-15(11-19(21(18)34)24(4,5)6)13-30-32-20(33)14-29-22(35)31-17-9-7-8-16(12-17)25(26,27)28/h7-13,34H,14H2,1-6H3,(H,32,33)(H2,29,31,35)/b30-13+
InChIKeyLQZWPIBDTHYGSC-VVEOGCPPSA-N
XLogP5.28
TPSA102.82 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.54
LogP ≤ 55.28
H-Bond Donors ≤ 54
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

2-(2-(3-Allyl-2-hydroxybenzylidene)hydrazino)-N-(4-methylphenyl)-2-oxoacetamide
CID 135433321
N'-(3-allyl-2-hydroxybenzylidene)-2-(4-toluidino)propanohydrazide
CID 135401434
N'-[(1E)-(3-allyl-2-hydroxyphenyl)methylene]-2-[(3-methylphenyl)amino]propanohydrazide
CID 135439753
N'-(3-allyl-2-hydroxybenzylidene)-2-anilinoacetohydrazide
CID 135490294
N'-(2-Hydroxybenzylidene)-2-(3-toluidino)acetohydrazide
CID 135479388
(2R)-2-(3-fluoroanilino)-N-[(E)-(2-hydroxy-3-methylphenyl)methylideneamino]butanamide
CID 177642352
2-(2-(3-Allyl-2-hydroxybenzylidene)hydrazino)-N-(4-ethylphenyl)-2-oxoacetamide
CID 136806655
N-[(E)-(4-methoxyphenyl)methylideneamino]-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]acetamide
CID 54607060
2-[(4-fluorophenyl)carbamoylamino]-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide
CID 135491244
N-[(E)-(2-hydroxyphenyl)methylideneamino]-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]acetamide
CID 135491245
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]acetamide
CID 135491246
N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]acetamide
CID 135491249

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]acetamide?
The IUPAC name of N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]acetamide (CID 135491235) is N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]acetamide.
What is the SMILES notation for N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]acetamide?
The canonical SMILES for N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]acetamide is CC(C)(C)c1cc(/C=N/NC(=O)CNC(=O)Nc2cccc(C(F)(F)F)c2)cc(C(C)(C)C)c1O.
What is the InChIKey of N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]acetamide?
The InChIKey is LQZWPIBDTHYGSC-VVEOGCPPSA-N. The full InChI is InChI=1S/C25H31F3N4O3/c1-23(2,3)18-10-15(11-19(21(18)34)24(4,5)6)13-30-32-20(33)14-29-22(35)31-17-9-7-8-16(12-17)25(26,27)28/h7-13,34H,14H2,1-6H3,(H,32,33)(H2,29,31,35)/b30-13+.
What are the key properties of N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]acetamide?
N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]acetamide has a molecular weight of 492.54 g/mol, XLogP of 5.28, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]acetamide is sourced from PubChem (CID 135491235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).