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

C18H19F3N4O2 — CID 111817604

IUPAC3-[2-[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]ethyl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(CC/N=C(\N)Nc2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C18H19F3N4O2/c1-23-16(26)13-4-2-3-12(11-13)9-10-24-17(22)25-14-5-7-15(8-6-14)27-18(19,20)21/h2-8,11H,9-10H2,1H3,(H,23,26)(H3,22,24,25)
InChIKeyVDQHQCAORXVHIP-UHFFFAOYSA-N
MW380.37 g/mol
LogP2.91
Rot. Bonds6

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

3-[2-[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]ethyl]-N-methylbenzamide (PubChem CID 111817604) has the molecular formula C18H19F3N4O2 and a molecular weight of 380.37 g/mol. Its IUPAC name is 3-[2-[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]ethyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[2-[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]ethyl]-N-methylbenzamide
PubChem CID111817604
Molecular FormulaC18H19F3N4O2
Molecular Weight380.37 g/mol
Exact Mass380.15
IUPAC Name3-[2-[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]ethyl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(CC/N=C(\N)Nc2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C18H19F3N4O2/c1-23-16(26)13-4-2-3-12(11-13)9-10-24-17(22)25-14-5-7-15(8-6-14)27-18(19,20)21/h2-8,11H,9-10H2,1H3,(H,23,26)(H3,22,24,25)
InChIKeyVDQHQCAORXVHIP-UHFFFAOYSA-N
XLogP2.91
TPSA88.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.37
LogP ≤ 52.91
H-Bond Donors ≤ 53
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,N-dimethylbenzamide
CID 111819584
2-[2-(3-methoxyphenyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111046942
3-[2-[[amino-(3,4-dimethoxyanilino)methylidene]amino]ethyl]-N-methylbenzamide
CID 111817596
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-methylbenzamide
CID 111817606
2-[2-(4-fluorophenyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111025535
2-(3-phenylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111024907
2-[2-(6-methyl-3-pyridinyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111802504
1-(3,4-dimethoxyphenyl)-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine
CID 111059475
2-[(3-methylphenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111046277
3-[2-[[amino-(1-methoxypropan-2-ylamino)methylidene]amino]ethyl]-N-methylbenzamide
CID 111817584
3-[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]-N-propan-2-ylpropanamide
CID 111043500

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]ethyl]-N-methylbenzamide?
The IUPAC name of 3-[2-[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]ethyl]-N-methylbenzamide (CID 111817604) is 3-[2-[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]ethyl]-N-methylbenzamide.
What is the SMILES notation for 3-[2-[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]ethyl]-N-methylbenzamide?
The canonical SMILES for 3-[2-[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]ethyl]-N-methylbenzamide is CNC(=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-methylbenzamide?
The InChIKey is VDQHQCAORXVHIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N4O2/c1-23-16(26)13-4-2-3-12(11-13)9-10-24-17(22)25-14-5-7-15(8-6-14)27-18(19,20)21/h2-8,11H,9-10H2,1H3,(H,23,26)(H3,22,24,25).
What are the key properties of 3-[2-[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]ethyl]-N-methylbenzamide?
3-[2-[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]ethyl]-N-methylbenzamide has a molecular weight of 380.37 g/mol, XLogP of 2.91, 6 rotatable bonds, 3 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-methylbenzamide is sourced from PubChem (CID 111817604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).