3-[2-[[N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide

C21H26F3IN4O2 — CID 111632680

IUPAC3-[2-[[N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
SMILESC/N=C(\NCCc1cccc(C(=O)NC)c1)NCc1ccc(OC)cc1C(F)(F)F.I
InChIInChI=1S/C21H25F3N4O2.HI/c1-25-19(29)15-6-4-5-14(11-15)9-10-27-20(26-2)28-13-16-7-8-17(30-3)12-18(16)21(22,23)24;/h4-8,11-12H,9-10,13H2,1-3H3,(H,25,29)(H2,26,27,28);1H
InChIKeyWJEKMTXAIBTJHK-UHFFFAOYSA-N
MW550.36 g/mol
LogP3.60
Rot. Bonds7

About 3-[2-[[N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide

3-[2-[[N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide (PubChem CID 111632680) has the molecular formula C21H26F3IN4O2 and a molecular weight of 550.36 g/mol. Its IUPAC name is 3-[2-[[N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide.

Molecular Properties

Compound Name3-[2-[[N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
PubChem CID111632680
Molecular FormulaC21H26F3IN4O2
Molecular Weight550.36 g/mol
Exact Mass550.11
IUPAC Name3-[2-[[N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
SMILESC/N=C(\NCCc1cccc(C(=O)NC)c1)NCc1ccc(OC)cc1C(F)(F)F.I
InChIInChI=1S/C21H25F3N4O2.HI/c1-25-19(29)15-6-4-5-14(11-15)9-10-27-20(26-2)28-13-16-7-8-17(30-3)12-18(16)21(22,23)24;/h4-8,11-12H,9-10,13H2,1-3H3,(H,25,29)(H2,26,27,28);1H
InChIKeyWJEKMTXAIBTJHK-UHFFFAOYSA-N
XLogP3.60
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.36
LogP ≤ 53.60
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

3-[2-[[N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111631514
3-[2-[[N-[2-(4-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111632696
3-[2-[[N-[2-(4-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111632697
3-[2-[[N-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111633912
3-[2-[[N-[(3,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111634438
N-methyl-3-[2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]benzamide
CID 111987971
3-[2-[[N-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111632454
N-methyl-3-[2-[[N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]ethyl]benzamide
CID 111632915
4-[[[N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111875276
3-[2-[[N-[(5-bromo-2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111632907
N-methyl-3-[2-[[N'-methyl-N-(2-naphthalen-2-ylethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111631991
N-methyl-3-[[[N'-methyl-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111870848

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide?
The IUPAC name of 3-[2-[[N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide (CID 111632680) is 3-[2-[[N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide.
What is the SMILES notation for 3-[2-[[N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide?
The canonical SMILES for 3-[2-[[N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide is C/N=C(\NCCc1cccc(C(=O)NC)c1)NCc1ccc(OC)cc1C(F)(F)F.I.
What is the InChIKey of 3-[2-[[N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide?
The InChIKey is WJEKMTXAIBTJHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N4O2.HI/c1-25-19(29)15-6-4-5-14(11-15)9-10-27-20(26-2)28-13-16-7-8-17(30-3)12-18(16)21(22,23)24;/h4-8,11-12H,9-10,13H2,1-3H3,(H,25,29)(H2,26,27,28);1H.
What are the key properties of 3-[2-[[N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide?
3-[2-[[N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide has a molecular weight of 550.36 g/mol, XLogP of 3.60, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide is sourced from PubChem (CID 111632680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).