4-[[[N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide

C21H26F3IN4O2 — CID 111875276

IUPAC4-[[[N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
SMILESC/N=C(\NCc1ccc(C(=O)N(C)C)cc1)NCc1ccc(OC)cc1C(F)(F)F.I
InChIInChI=1S/C21H25F3N4O2.HI/c1-25-20(26-12-14-5-7-15(8-6-14)19(29)28(2)3)27-13-16-9-10-17(30-4)11-18(16)21(22,23)24;/h5-11H,12-13H2,1-4H3,(H2,25,26,27);1H
InChIKeyGFROVZWYMLOQSD-UHFFFAOYSA-N
MW550.36 g/mol
LogP3.90
Rot. Bonds6

About 4-[[[N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide

4-[[[N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide (PubChem CID 111875276) has the molecular formula C21H26F3IN4O2 and a molecular weight of 550.36 g/mol. Its IUPAC name is 4-[[[N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide.

Molecular Properties

Compound Name4-[[[N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
PubChem CID111875276
Molecular FormulaC21H26F3IN4O2
Molecular Weight550.36 g/mol
Exact Mass550.11
IUPAC Name4-[[[N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
SMILESC/N=C(\NCc1ccc(C(=O)N(C)C)cc1)NCc1ccc(OC)cc1C(F)(F)F.I
InChIInChI=1S/C21H25F3N4O2.HI/c1-25-20(26-12-14-5-7-15(8-6-14)19(29)28(2)3)27-13-16-9-10-17(30-4)11-18(16)21(22,23)24;/h5-11H,12-13H2,1-4H3,(H2,25,26,27);1H
InChIKeyGFROVZWYMLOQSD-UHFFFAOYSA-N
XLogP3.90
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.36
LogP ≤ 53.90
H-Bond Donors ≤ 52
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-tert-butyl-2-[[N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111383935
1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-prop-2-enylguanidine
CID 110981829
4-[[[N-[[4-(2-methoxyethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111873230
3-[2-[[N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111632680
4-[[[N-[2-(3-methoxyphenoxy)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111874018
N,N-dimethyl-4-[[[N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111377918
4-[[[N-[(2,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111880054
1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111857864
4-[[[N-[(2,3-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111874548
1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111136912
1-[(2-hydroxy-5-methoxyphenyl)methyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111798507
1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine
CID 111629074

Frequently Asked Questions

What is the IUPAC name of 4-[[[N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
The IUPAC name of 4-[[[N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide (CID 111875276) is 4-[[[N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide.
What is the SMILES notation for 4-[[[N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
The canonical SMILES for 4-[[[N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide is C/N=C(\NCc1ccc(C(=O)N(C)C)cc1)NCc1ccc(OC)cc1C(F)(F)F.I.
What is the InChIKey of 4-[[[N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
The InChIKey is GFROVZWYMLOQSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N4O2.HI/c1-25-20(26-12-14-5-7-15(8-6-14)19(29)28(2)3)27-13-16-9-10-17(30-4)11-18(16)21(22,23)24;/h5-11H,12-13H2,1-4H3,(H2,25,26,27);1H.
What are the key properties of 4-[[[N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
4-[[[N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide has a molecular weight of 550.36 g/mol, XLogP of 3.90, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide is sourced from PubChem (CID 111875276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).