4-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]-N-butylbenzamide;hydroiodide

C20H24F3IN4O2 — CID 111070805

IUPAC4-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]-N-butylbenzamide;hydroiodide
SMILESCCCCNC(=O)c1ccc(C/N=C(\N)Nc2ccc(OC(F)(F)F)cc2)cc1.I
InChIInChI=1S/C20H23F3N4O2.HI/c1-2-3-12-25-18(28)15-6-4-14(5-7-15)13-26-19(24)27-16-8-10-17(11-9-16)29-20(21,22)23;/h4-11H,2-3,12-13H2,1H3,(H,25,28)(H3,24,26,27);1H
InChIKeyLORRVSBAGCXUOF-UHFFFAOYSA-N
MW536.34 g/mol
LogP4.66
Rot. Bonds8

About 4-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]-N-butylbenzamide;hydroiodide

4-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]-N-butylbenzamide;hydroiodide (PubChem CID 111070805) has the molecular formula C20H24F3IN4O2 and a molecular weight of 536.34 g/mol. Its IUPAC name is 4-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]-N-butylbenzamide;hydroiodide.

Molecular Properties

Compound Name4-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]-N-butylbenzamide;hydroiodide
PubChem CID111070805
Molecular FormulaC20H24F3IN4O2
Molecular Weight536.34 g/mol
Exact Mass536.09
IUPAC Name4-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]-N-butylbenzamide;hydroiodide
SMILESCCCCNC(=O)c1ccc(C/N=C(\N)Nc2ccc(OC(F)(F)F)cc2)cc1.I
InChIInChI=1S/C20H23F3N4O2.HI/c1-2-3-12-25-18(28)15-6-4-14(5-7-15)13-26-19(24)27-16-8-10-17(11-9-16)29-20(21,22)23;/h4-11H,2-3,12-13H2,1H3,(H,25,28)(H3,24,26,27);1H
InChIKeyLORRVSBAGCXUOF-UHFFFAOYSA-N
XLogP4.66
TPSA88.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.34
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 4-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]-N-butylbenzamide;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[[amino-(4-ethylanilino)methylidene]amino]methyl]-N-butylbenzamide
CID 111070804
4-[[[amino-(4-propan-2-yloxyanilino)methylidene]amino]methyl]-N-butylbenzamide
CID 111070836
4-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]-N,N-diethylbenzamide
CID 111048294
4-[[[amino(butylamino)methylidene]amino]methyl]-N-butylbenzamide
CID 111070772
N-[4-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide
CID 111040461
N-[4-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]phenyl]-2-methylpropanamide
CID 111040462
N-[4-[[[N'-[[4-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
CID 111598861
2-[[4-(piperidine-1-carbonyl)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111036755
4-[[[amino-(3-propan-2-ylanilino)methylidene]amino]methyl]-N-butylbenzamide;hydroiodide
CID 111070823
2-[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]-N-propylacetamide
CID 111032162
4-[[[amino(diethylamino)methylidene]amino]methyl]-N-butylbenzamide;hydroiodide
CID 111070789
3-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111058728

Frequently Asked Questions

What is the IUPAC name of 4-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]-N-butylbenzamide;hydroiodide?
The IUPAC name of 4-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]-N-butylbenzamide;hydroiodide (CID 111070805) is 4-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]-N-butylbenzamide;hydroiodide.
What is the SMILES notation for 4-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]-N-butylbenzamide;hydroiodide?
The canonical SMILES for 4-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]-N-butylbenzamide;hydroiodide is CCCCNC(=O)c1ccc(C/N=C(\N)Nc2ccc(OC(F)(F)F)cc2)cc1.I.
What is the InChIKey of 4-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]-N-butylbenzamide;hydroiodide?
The InChIKey is LORRVSBAGCXUOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N4O2.HI/c1-2-3-12-25-18(28)15-6-4-14(5-7-15)13-26-19(24)27-16-8-10-17(11-9-16)29-20(21,22)23;/h4-11H,2-3,12-13H2,1H3,(H,25,28)(H3,24,26,27);1H.
What are the key properties of 4-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]-N-butylbenzamide;hydroiodide?
4-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]-N-butylbenzamide;hydroiodide has a molecular weight of 536.34 g/mol, XLogP of 4.66, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]-N-butylbenzamide;hydroiodide is sourced from PubChem (CID 111070805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).