4-[[[N'-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide

C19H22F3IN4O — CID 111295390

IUPAC4-[[[N'-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
SMILESC/N=C(/NCCc1ccc(C(F)(F)F)cc1)NCc1ccc(C(N)=O)cc1.I
InChIInChI=1S/C19H21F3N4O.HI/c1-24-18(26-12-14-2-6-15(7-3-14)17(23)27)25-11-10-13-4-8-16(9-5-13)19(20,21)22;/h2-9H,10-12H2,1H3,(H2,23,27)(H2,24,25,26);1H
InChIKeyGNKPIFDDTYMXFQ-UHFFFAOYSA-N
MW506.31 g/mol
LogP3.33
Rot. Bonds6

About 4-[[[N'-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide

4-[[[N'-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide (PubChem CID 111295390) has the molecular formula C19H22F3IN4O and a molecular weight of 506.31 g/mol. Its IUPAC name is 4-[[[N'-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide.

Molecular Properties

Compound Name4-[[[N'-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
PubChem CID111295390
Molecular FormulaC19H22F3IN4O
Molecular Weight506.31 g/mol
Exact Mass506.08
IUPAC Name4-[[[N'-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
SMILESC/N=C(/NCCc1ccc(C(F)(F)F)cc1)NCc1ccc(C(N)=O)cc1.I
InChIInChI=1S/C19H21F3N4O.HI/c1-24-18(26-12-14-2-6-15(7-3-14)17(23)27)25-11-10-13-4-8-16(9-5-13)19(20,21)22;/h2-9H,10-12H2,1H3,(H2,23,27)(H2,24,25,26);1H
InChIKeyGNKPIFDDTYMXFQ-UHFFFAOYSA-N
XLogP3.33
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.31
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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'}

Analyze 4-[[[N'-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]amino]methyl]benzamide;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

N-ethyl-4-[[[N'-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111295186
N-(2-amino-2-oxoethyl)-4-[[[N'-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111420190
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111169337
N-[2-[(N-benzyl-N'-methylcarbamimidoyl)amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide
CID 110952959
4-[[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111198841
1-[4-[[[N'-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
CID 111295988
N-benzyl-2-[[N'-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]amino]acetamide
CID 111295693
1-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
CID 111295581
4-[[[N-[2-(4-tert-butylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide
CID 111892009
1-butyl-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111149657
tert-butyl 2-[[N'-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]amino]acetate;hydroiodide
CID 111783977
N-[3-[[N'-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]amino]propyl]benzamide
CID 111295499

Frequently Asked Questions

What is the IUPAC name of 4-[[[N'-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide?
The IUPAC name of 4-[[[N'-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide (CID 111295390) is 4-[[[N'-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide.
What is the SMILES notation for 4-[[[N'-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide?
The canonical SMILES for 4-[[[N'-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide is C/N=C(/NCCc1ccc(C(F)(F)F)cc1)NCc1ccc(C(N)=O)cc1.I.
What is the InChIKey of 4-[[[N'-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide?
The InChIKey is GNKPIFDDTYMXFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N4O.HI/c1-24-18(26-12-14-2-6-15(7-3-14)17(23)27)25-11-10-13-4-8-16(9-5-13)19(20,21)22;/h2-9H,10-12H2,1H3,(H2,23,27)(H2,24,25,26);1H.
What are the key properties of 4-[[[N'-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide?
4-[[[N'-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide has a molecular weight of 506.31 g/mol, XLogP of 3.33, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[N'-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 111295390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).