N-[4-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]phenyl]-2-methylpropanamide

C19H21F3N4O2 — CID 111040462

IUPACN-[4-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]phenyl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1ccc(C/N=C(\N)Nc2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C19H21F3N4O2/c1-12(2)17(27)25-14-5-3-13(4-6-14)11-24-18(23)26-15-7-9-16(10-8-15)28-19(20,21)22/h3-10,12H,11H2,1-2H3,(H,25,27)(H3,23,24,26)
InChIKeyKPSNRYQCAGKLRI-UHFFFAOYSA-N
MW394.40 g/mol
LogP4.11
Rot. Bonds6

About N-[4-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]phenyl]-2-methylpropanamide

N-[4-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]phenyl]-2-methylpropanamide (PubChem CID 111040462) has the molecular formula C19H21F3N4O2 and a molecular weight of 394.40 g/mol. Its IUPAC name is N-[4-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]phenyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[4-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]phenyl]-2-methylpropanamide
PubChem CID111040462
Molecular FormulaC19H21F3N4O2
Molecular Weight394.40 g/mol
Exact Mass394.16
IUPAC NameN-[4-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]phenyl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1ccc(C/N=C(\N)Nc2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C19H21F3N4O2/c1-12(2)17(27)25-14-5-3-13(4-6-14)11-24-18(23)26-15-7-9-16(10-8-15)28-19(20,21)22/h3-10,12H,11H2,1-2H3,(H,25,27)(H3,23,24,26)
InChIKeyKPSNRYQCAGKLRI-UHFFFAOYSA-N
XLogP4.11
TPSA88.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.40
LogP ≤ 54.11
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

N-[4-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide
CID 111040461
4-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]-N,N-diethylbenzamide
CID 111048294
2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111071899
2-(2-methylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 62378706
4-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]-N-butylbenzamide;hydroiodide
CID 111070805
N-[4-[(diaminomethylideneamino)methyl]phenyl]-2-methylpropanamide
CID 110914570
2-[[4-(piperidine-1-carbonyl)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111036755
2-[(3-methylphenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111046277
3-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111058728
2-[(4-methoxy-3-methylphenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111095732
2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111051760
3-[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]-N-propan-2-ylpropanamide
CID 111043500

Frequently Asked Questions

What is the IUPAC name of N-[4-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]phenyl]-2-methylpropanamide?
The IUPAC name of N-[4-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]phenyl]-2-methylpropanamide (CID 111040462) is N-[4-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]phenyl]-2-methylpropanamide.
What is the SMILES notation for N-[4-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]phenyl]-2-methylpropanamide?
The canonical SMILES for N-[4-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]phenyl]-2-methylpropanamide is CC(C)C(=O)Nc1ccc(C/N=C(\N)Nc2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of N-[4-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]phenyl]-2-methylpropanamide?
The InChIKey is KPSNRYQCAGKLRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N4O2/c1-12(2)17(27)25-14-5-3-13(4-6-14)11-24-18(23)26-15-7-9-16(10-8-15)28-19(20,21)22/h3-10,12H,11H2,1-2H3,(H,25,27)(H3,23,24,26).
What are the key properties of N-[4-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]phenyl]-2-methylpropanamide?
N-[4-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]phenyl]-2-methylpropanamide has a molecular weight of 394.40 g/mol, XLogP of 4.11, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]phenyl]-2-methylpropanamide is sourced from PubChem (CID 111040462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).