3-[2-[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]ethyl]-N,N-dimethylbenzamide

C19H21F3N4O2 — CID 111819584

IUPAC3-[2-[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]ethyl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(CC/N=C(\N)Nc2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C19H21F3N4O2/c1-26(2)17(27)14-5-3-4-13(12-14)10-11-24-18(23)25-15-6-8-16(9-7-15)28-19(20,21)22/h3-9,12H,10-11H2,1-2H3,(H3,23,24,25)
InChIKeyVDFDYWNQNVTQKY-UHFFFAOYSA-N
MW394.40 g/mol
LogP3.26
Rot. Bonds6

About 3-[2-[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]ethyl]-N,N-dimethylbenzamide

3-[2-[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]ethyl]-N,N-dimethylbenzamide (PubChem CID 111819584) has the molecular formula C19H21F3N4O2 and a molecular weight of 394.40 g/mol. Its IUPAC name is 3-[2-[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]ethyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[2-[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]ethyl]-N,N-dimethylbenzamide
PubChem CID111819584
Molecular FormulaC19H21F3N4O2
Molecular Weight394.40 g/mol
Exact Mass394.16
IUPAC Name3-[2-[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]ethyl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(CC/N=C(\N)Nc2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C19H21F3N4O2/c1-26(2)17(27)14-5-3-4-13(12-14)10-11-24-18(23)25-15-6-8-16(9-7-15)28-19(20,21)22/h3-9,12H,10-11H2,1-2H3,(H3,23,24,25)
InChIKeyVDFDYWNQNVTQKY-UHFFFAOYSA-N
XLogP3.26
TPSA79.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.40
LogP ≤ 53.26
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

3-[2-[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]ethyl]-N-methylbenzamide
CID 111817604
2-[2-(3-methoxyphenyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111046942
N,N-dimethyl-3-[2-[[N'-[[4-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111819603
3-[2-[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]ethyl]-N,N-dimethylbenzamide
CID 111819592
3-[2-[[amino-(2,6-diethylanilino)methylidene]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111819537
3-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111058728
3-[2-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111819585
2-[2-(4-fluorophenyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111025535
2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111064461
2-(3-phenylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111024907
2-[3-(dimethylamino)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111023894
2-[2-(6-methyl-3-pyridinyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111802504

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]ethyl]-N,N-dimethylbenzamide?
The IUPAC name of 3-[2-[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]ethyl]-N,N-dimethylbenzamide (CID 111819584) is 3-[2-[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]ethyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[2-[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]ethyl]-N,N-dimethylbenzamide?
The canonical SMILES for 3-[2-[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]ethyl]-N,N-dimethylbenzamide is CN(C)C(=O)c1cccc(CC/N=C(\N)Nc2ccc(OC(F)(F)F)cc2)c1.
What is the InChIKey of 3-[2-[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]ethyl]-N,N-dimethylbenzamide?
The InChIKey is VDFDYWNQNVTQKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N4O2/c1-26(2)17(27)14-5-3-4-13(12-14)10-11-24-18(23)25-15-6-8-16(9-7-15)28-19(20,21)22/h3-9,12H,10-11H2,1-2H3,(H3,23,24,25).
What are the key properties of 3-[2-[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]ethyl]-N,N-dimethylbenzamide?
3-[2-[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]ethyl]-N,N-dimethylbenzamide has a molecular weight of 394.40 g/mol, XLogP of 3.26, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]ethyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 111819584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).