2-[amino-[(Z)-[amino-[2-[4-(trifluoromethyl)anilino]phenyl]methylidene]amino]amino]-N-methylacetamide

C17H19F3N6O — CID 142468369

IUPAC2-[amino-[(Z)-[amino-[2-[4-(trifluoromethyl)anilino]phenyl]methylidene]amino]amino]-N-methylacetamide
SMILESCNC(=O)CN(N)/N=C(\N)c1ccccc1Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H19F3N6O/c1-23-15(27)10-26(22)25-16(21)13-4-2-3-5-14(13)24-12-8-6-11(7-9-12)17(18,19)20/h2-9,24H,10,22H2,1H3,(H2,21,25)(H,23,27)
InChIKeyBZJXTVFYCYBOSD-UHFFFAOYSA-N
MW380.37 g/mol
LogP1.99
Rot. Bonds6

About 2-[amino-[(Z)-[amino-[2-[4-(trifluoromethyl)anilino]phenyl]methylidene]amino]amino]-N-methylacetamide

2-[amino-[(Z)-[amino-[2-[4-(trifluoromethyl)anilino]phenyl]methylidene]amino]amino]-N-methylacetamide (PubChem CID 142468369) has the molecular formula C17H19F3N6O and a molecular weight of 380.37 g/mol. Its IUPAC name is 2-[amino-[(Z)-[amino-[2-[4-(trifluoromethyl)anilino]phenyl]methylidene]amino]amino]-N-methylacetamide.

Molecular Properties

Compound Name2-[amino-[(Z)-[amino-[2-[4-(trifluoromethyl)anilino]phenyl]methylidene]amino]amino]-N-methylacetamide
PubChem CID142468369
Molecular FormulaC17H19F3N6O
Molecular Weight380.37 g/mol
Exact Mass380.16
IUPAC Name2-[amino-[(Z)-[amino-[2-[4-(trifluoromethyl)anilino]phenyl]methylidene]amino]amino]-N-methylacetamide
SMILESCNC(=O)CN(N)/N=C(\N)c1ccccc1Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H19F3N6O/c1-23-15(27)10-26(22)25-16(21)13-4-2-3-5-14(13)24-12-8-6-11(7-9-12)17(18,19)20/h2-9,24H,10,22H2,1H3,(H2,21,25)(H,23,27)
InChIKeyBZJXTVFYCYBOSD-UHFFFAOYSA-N
XLogP1.99
TPSA108.77 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.37
LogP ≤ 51.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[amino-[(Z)-[amino-[2-[4-(trifluoromethyl)anilino]phenyl]methylidene]amino]amino]-N-hydroxyacetamide
CID 142468084
2-[amino-[(Z)-[amino-[2-[4-(trifluoromethyl)anilino]phenyl]methylidene]amino]amino]-N-hydroxyacetamide;ethane;propane
CID 142468083
N'-[amino-[2-(trifluoromethoxy)ethyl]amino]-2-[4-(trifluoromethyl)anilino]benzenecarboximidamide
CID 142468180
N'-[amino(2-hydroxyethyl)amino]-2-[4-(trifluoromethyl)anilino]benzenecarboximidamide;thietane
CID 142468067
2-[4-(trifluoromethyl)anilino]benzamide
CID 71461991
N'-[(1-acetyl-3-hydroxypiperidin-3-yl)methyl-aminoamino]-2-[4-(trifluoromethyl)anilino]benzenecarboximidamide
CID 142468277
N'-[amino(pyridin-2-yl)amino]-2-[4-(trifluoromethyl)anilino]benzenecarboximidamide
CID 142467978
tert-butyl 3-[amino-[(Z)-[amino-[2-[4-(trifluoromethyl)anilino]phenyl]methylidene]amino]amino]pyrrolidine-1-carboxylate
CID 142468292
N'-[amino-(2-cyclopropyl-2-oxoethyl)amino]-2-(4-ethylanilino)benzenecarboximidamide
CID 142468317
methyl-[2-oxo-2-[2-[2-[4-(trifluoromethyl)anilino]benzoyl]hydrazinyl]ethyl]carbamic acid
CID 166680960
N'-[amino(2-hydroxyethyl)amino]-5-ethyl-2-[4-(trifluoromethyl)anilino]benzenecarboximidamide
CID 142468007
ethane;formamide;N-(1-hydroxyethyl)-2-[4-(trifluoromethyl)anilino]benzamide
CID 155713070

Frequently Asked Questions

What is the IUPAC name of 2-[amino-[(Z)-[amino-[2-[4-(trifluoromethyl)anilino]phenyl]methylidene]amino]amino]-N-methylacetamide?
The IUPAC name of 2-[amino-[(Z)-[amino-[2-[4-(trifluoromethyl)anilino]phenyl]methylidene]amino]amino]-N-methylacetamide (CID 142468369) is 2-[amino-[(Z)-[amino-[2-[4-(trifluoromethyl)anilino]phenyl]methylidene]amino]amino]-N-methylacetamide.
What is the SMILES notation for 2-[amino-[(Z)-[amino-[2-[4-(trifluoromethyl)anilino]phenyl]methylidene]amino]amino]-N-methylacetamide?
The canonical SMILES for 2-[amino-[(Z)-[amino-[2-[4-(trifluoromethyl)anilino]phenyl]methylidene]amino]amino]-N-methylacetamide is CNC(=O)CN(N)/N=C(\N)c1ccccc1Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[amino-[(Z)-[amino-[2-[4-(trifluoromethyl)anilino]phenyl]methylidene]amino]amino]-N-methylacetamide?
The InChIKey is BZJXTVFYCYBOSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N6O/c1-23-15(27)10-26(22)25-16(21)13-4-2-3-5-14(13)24-12-8-6-11(7-9-12)17(18,19)20/h2-9,24H,10,22H2,1H3,(H2,21,25)(H,23,27).
What are the key properties of 2-[amino-[(Z)-[amino-[2-[4-(trifluoromethyl)anilino]phenyl]methylidene]amino]amino]-N-methylacetamide?
2-[amino-[(Z)-[amino-[2-[4-(trifluoromethyl)anilino]phenyl]methylidene]amino]amino]-N-methylacetamide has a molecular weight of 380.37 g/mol, XLogP of 1.99, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[amino-[(Z)-[amino-[2-[4-(trifluoromethyl)anilino]phenyl]methylidene]amino]amino]-N-methylacetamide is sourced from PubChem (CID 142468369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).