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

C19H22F3IN4O2 — CID 111040461

IUPACN-[4-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide
SMILESCC(C)C(=O)Nc1ccc(C/N=C(\N)Nc2ccc(OC(F)(F)F)cc2)cc1.I
InChIInChI=1S/C19H21F3N4O2.HI/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);1H
InChIKeyLBCJHHZTRNKVQC-UHFFFAOYSA-N
MW522.31 g/mol
LogP4.72
Rot. Bonds6

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

N-[4-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide (PubChem CID 111040461) has the molecular formula C19H22F3IN4O2 and a molecular weight of 522.31 g/mol. Its IUPAC name is N-[4-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide.

Molecular Properties

Compound NameN-[4-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide
PubChem CID111040461
Molecular FormulaC19H22F3IN4O2
Molecular Weight522.31 g/mol
Exact Mass522.07
IUPAC NameN-[4-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide
SMILESCC(C)C(=O)Nc1ccc(C/N=C(\N)Nc2ccc(OC(F)(F)F)cc2)cc1.I
InChIInChI=1S/C19H21F3N4O2.HI/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);1H
InChIKeyLBCJHHZTRNKVQC-UHFFFAOYSA-N
XLogP4.72
TPSA88.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.31
LogP ≤ 54.72
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-[4-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]phenyl]-2-methylpropanamide
CID 111040462
4-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]-N,N-diethylbenzamide
CID 111048294
4-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]-N-butylbenzamide;hydroiodide
CID 111070805
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
2-(2-methylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 62378706
3-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111058728
N-[4-[(diaminomethylideneamino)methyl]phenyl]-2-methylpropanamide
CID 110914570
2-[(3-fluoro-4-hydroxyphenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111817069
N-[4-[[[amino-(2-methylpropylamino)methylidene]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide
CID 111040435
2-[(3-methoxy-4-methylphenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111079128
N-[4-[[[N'-[[4-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
CID 111598861

Frequently Asked Questions

What is the IUPAC name of N-[4-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide?
The IUPAC name of N-[4-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide (CID 111040461) is N-[4-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide.
What is the SMILES notation for N-[4-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide?
The canonical SMILES for N-[4-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide is CC(C)C(=O)Nc1ccc(C/N=C(\N)Nc2ccc(OC(F)(F)F)cc2)cc1.I.
What is the InChIKey of N-[4-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide?
The InChIKey is LBCJHHZTRNKVQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N4O2.HI/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);1H.
What are the key properties of N-[4-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide?
N-[4-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide has a molecular weight of 522.31 g/mol, XLogP of 4.72, 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;hydroiodide is sourced from PubChem (CID 111040461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).