4-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]-N,N-diethylbenzamide

C20H23F3N4O2 — CID 111048294

IUPAC4-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1ccc(C/N=C(\N)Nc2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C20H23F3N4O2/c1-3-27(4-2)18(28)15-7-5-14(6-8-15)13-25-19(24)26-16-9-11-17(12-10-16)29-20(21,22)23/h5-12H,3-4,13H2,1-2H3,(H3,24,25,26)
InChIKeyWOHWJMBWSRPGQC-UHFFFAOYSA-N
MW408.42 g/mol
LogP3.99
Rot. Bonds7

About 4-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]-N,N-diethylbenzamide

4-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]-N,N-diethylbenzamide (PubChem CID 111048294) has the molecular formula C20H23F3N4O2 and a molecular weight of 408.42 g/mol. Its IUPAC name is 4-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]-N,N-diethylbenzamide.

Molecular Properties

Compound Name4-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]-N,N-diethylbenzamide
PubChem CID111048294
Molecular FormulaC20H23F3N4O2
Molecular Weight408.42 g/mol
Exact Mass408.18
IUPAC Name4-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1ccc(C/N=C(\N)Nc2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C20H23F3N4O2/c1-3-27(4-2)18(28)15-7-5-14(6-8-15)13-25-19(24)26-16-9-11-17(12-10-16)29-20(21,22)23/h5-12H,3-4,13H2,1-2H3,(H3,24,25,26)
InChIKeyWOHWJMBWSRPGQC-UHFFFAOYSA-N
XLogP3.99
TPSA79.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.42
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-[[[amino-(4-methoxyanilino)methylidene]amino]methyl]-N,N-diethylbenzamide;hydroiodide
CID 111048251
4-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]-N-butylbenzamide;hydroiodide
CID 111070805
N-[4-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]phenyl]-2-methylpropanamide
CID 111040462
N-[4-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide
CID 111040461
2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111071899
2-[[4-(piperidine-1-carbonyl)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111036755
N-benzyl-N-ethyl-2-[[N'-[[4-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111599581
N-[4-[[[N'-[[4-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
CID 111598861
3-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111058728
methyl 4-[[[amino-(4-methoxyanilino)methylidene]amino]methyl]benzoate
CID 111024008
2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111087397
2-[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]-N-propylacetamide
CID 111032162

Frequently Asked Questions

What is the IUPAC name of 4-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]-N,N-diethylbenzamide?
The IUPAC name of 4-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]-N,N-diethylbenzamide (CID 111048294) is 4-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]-N,N-diethylbenzamide.
What is the SMILES notation for 4-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]-N,N-diethylbenzamide?
The canonical SMILES for 4-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]-N,N-diethylbenzamide is CCN(CC)C(=O)c1ccc(C/N=C(\N)Nc2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of 4-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]-N,N-diethylbenzamide?
The InChIKey is WOHWJMBWSRPGQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N4O2/c1-3-27(4-2)18(28)15-7-5-14(6-8-15)13-25-19(24)26-16-9-11-17(12-10-16)29-20(21,22)23/h5-12H,3-4,13H2,1-2H3,(H3,24,25,26).
What are the key properties of 4-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]-N,N-diethylbenzamide?
4-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]-N,N-diethylbenzamide has a molecular weight of 408.42 g/mol, XLogP of 3.99, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]-N,N-diethylbenzamide is sourced from PubChem (CID 111048294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).