N-[(E)-(4-methoxyphenyl)methylideneamino]-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]acetamide

C18H17F3N4O3 — CID 54607060

IUPACN-[(E)-(4-methoxyphenyl)methylideneamino]-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]acetamide
SMILESCOc1ccc(/C=N/NC(=O)CNC(=O)Nc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C18H17F3N4O3/c1-28-15-7-5-12(6-8-15)10-23-25-16(26)11-22-17(27)24-14-4-2-3-13(9-14)18(19,20)21/h2-10H,11H2,1H3,(H,25,26)(H2,22,24,27)/b23-10+
InChIKeyDOEALPTWSVGMRL-AUEPDCJTSA-N
MW394.35 g/mol
LogP2.99
Rot. Bonds6

About N-[(E)-(4-methoxyphenyl)methylideneamino]-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]acetamide

N-[(E)-(4-methoxyphenyl)methylideneamino]-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]acetamide (PubChem CID 54607060) has the molecular formula C18H17F3N4O3 and a molecular weight of 394.35 g/mol. Its IUPAC name is N-[(E)-(4-methoxyphenyl)methylideneamino]-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]acetamide.

Molecular Properties

Compound NameN-[(E)-(4-methoxyphenyl)methylideneamino]-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]acetamide
PubChem CID54607060
Molecular FormulaC18H17F3N4O3
Molecular Weight394.35 g/mol
Exact Mass394.13
IUPAC NameN-[(E)-(4-methoxyphenyl)methylideneamino]-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]acetamide
SMILESCOc1ccc(/C=N/NC(=O)CNC(=O)Nc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C18H17F3N4O3/c1-28-15-7-5-12(6-8-15)10-23-25-16(26)11-22-17(27)24-14-4-2-3-13(9-14)18(19,20)21/h2-10H,11H2,1H3,(H,25,26)(H2,22,24,27)/b23-10+
InChIKeyDOEALPTWSVGMRL-AUEPDCJTSA-N
XLogP2.99
TPSA91.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.35
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-ethoxybenzaldehyde N-phenylsemicarbazone
CID 9556778
2-[(3-Methylphenyl)amino]-N'-[(Z)-(3-phenoxyphenyl)methylidene]acetohydrazide
CID 6143546
N-[(1E)-2-(2-fluorophenyl)-1-azavinyl]-N'-(4-ethoxyphenyl)ethane-1,2-diamide
CID 9591770
2-(3-(4-methoxyphenyl)-6-oxopyridazin-1(6H)-yl)-N-(2-(trifluoromethyl)phenyl)acetamide
CID 3525303
2-[(4-methoxyphenyl)amino]-N'-[(1E,2Z)-3-phenylprop-2-enylidene]acetohydrazide
CID 5285026
N-(4-Methoxyphenyl)-2-(2-(4-methylbenzylidene)hydrazino)-2-oxoacetamide
CID 5334239
2-(2-(4-Methoxybenzylidene)hydrazino)-N-(4-methylphenyl)-2-oxoacetamide
CID 5334272
2-(2-(2-Methoxybenzylidene)hydrazino)-2-oxo-N-phenylacetamide
CID 5335071
N'-Benzylidene-2-(4-ethoxyanilino)acetohydrazide
CID 9557249
2-(2-(3-Methoxybenzylidene)hydrazino)-N-(2-methylphenyl)-2-oxoacetamide
CID 9647793
2-anilino-N-[(E)-(3,4-dimethoxyphenyl)methyleneamino]acetamide
CID 71624538
N-(3-Ethylphenyl)-2-[3-(4-methoxyphenyl)-6-oxo-1,6-dihydropyridazin-1-YL]acetamide
CID 3525304

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-methoxyphenyl)methylideneamino]-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]acetamide?
The IUPAC name of N-[(E)-(4-methoxyphenyl)methylideneamino]-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]acetamide (CID 54607060) is N-[(E)-(4-methoxyphenyl)methylideneamino]-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]acetamide.
What is the SMILES notation for N-[(E)-(4-methoxyphenyl)methylideneamino]-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]acetamide?
The canonical SMILES for N-[(E)-(4-methoxyphenyl)methylideneamino]-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]acetamide is COc1ccc(/C=N/NC(=O)CNC(=O)Nc2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of N-[(E)-(4-methoxyphenyl)methylideneamino]-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]acetamide?
The InChIKey is DOEALPTWSVGMRL-AUEPDCJTSA-N. The full InChI is InChI=1S/C18H17F3N4O3/c1-28-15-7-5-12(6-8-15)10-23-25-16(26)11-22-17(27)24-14-4-2-3-13(9-14)18(19,20)21/h2-10H,11H2,1H3,(H,25,26)(H2,22,24,27)/b23-10+.
What are the key properties of N-[(E)-(4-methoxyphenyl)methylideneamino]-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]acetamide?
N-[(E)-(4-methoxyphenyl)methylideneamino]-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]acetamide has a molecular weight of 394.35 g/mol, XLogP of 2.99, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-methoxyphenyl)methylideneamino]-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]acetamide is sourced from PubChem (CID 54607060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).