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

C20H24F3IN4O — CID 111359697

IUPACN-[2-[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide
SMILESC/N=C(/NCCNC(=O)c1ccc(C(F)(F)F)cc1)NCc1ccccc1C.I
InChIInChI=1S/C20H23F3N4O.HI/c1-14-5-3-4-6-16(14)13-27-19(24-2)26-12-11-25-18(28)15-7-9-17(10-8-15)20(21,22)23;/h3-10H,11-13H2,1-2H3,(H,25,28)(H2,24,26,27);1H
InChIKeyZSXBGVYHRDDCSN-UHFFFAOYSA-N
MW520.34 g/mol
LogP3.73
Rot. Bonds6

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

N-[2-[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide (PubChem CID 111359697) has the molecular formula C20H24F3IN4O and a molecular weight of 520.34 g/mol. Its IUPAC name is N-[2-[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide
PubChem CID111359697
Molecular FormulaC20H24F3IN4O
Molecular Weight520.34 g/mol
Exact Mass520.09
IUPAC NameN-[2-[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide
SMILESC/N=C(/NCCNC(=O)c1ccc(C(F)(F)F)cc1)NCc1ccccc1C.I
InChIInChI=1S/C20H23F3N4O.HI/c1-14-5-3-4-6-16(14)13-27-19(24-2)26-12-11-25-18(28)15-7-9-17(10-8-15)20(21,22)23;/h3-10H,11-13H2,1-2H3,(H,25,28)(H2,24,26,27);1H
InChIKeyZSXBGVYHRDDCSN-UHFFFAOYSA-N
XLogP3.73
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.34
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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'}

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Related Compounds

4-chloro-N-[2-[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]ethyl]benzamide
CID 111360315
N-[2-[(N-benzyl-N'-methylcarbamimidoyl)amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide
CID 110952959
3-fluoro-4-methyl-N-[2-[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111360816
N-[3-[[N'-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]propyl]benzamide
CID 111421127
N-[2-[[N'-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide
CID 111522978
N-[2-[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide
CID 111349841
2-methyl-1-[(2-methylphenyl)methyl]-3-propylguanidine;hydroiodide
CID 111225502
N-(2-amino-2-oxoethyl)-4-[[[N'-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111420190
2-hydroxy-3-methyl-N-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]benzamide
CID 86921324
N-[2-[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide
CID 111415880
N-ethyl-4-[[[N'-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111295186
methyl 4-[2-[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]ethyl]benzoate;hydroiodide
CID 111360610

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide?
The IUPAC name of N-[2-[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide (CID 111359697) is N-[2-[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide.
What is the SMILES notation for N-[2-[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide?
The canonical SMILES for N-[2-[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide is C/N=C(/NCCNC(=O)c1ccc(C(F)(F)F)cc1)NCc1ccccc1C.I.
What is the InChIKey of N-[2-[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide?
The InChIKey is ZSXBGVYHRDDCSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N4O.HI/c1-14-5-3-4-6-16(14)13-27-19(24-2)26-12-11-25-18(28)15-7-9-17(10-8-15)20(21,22)23;/h3-10H,11-13H2,1-2H3,(H,25,28)(H2,24,26,27);1H.
What are the key properties of N-[2-[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide?
N-[2-[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide has a molecular weight of 520.34 g/mol, XLogP of 3.73, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide is sourced from PubChem (CID 111359697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).