2-[3-[[[N-[2-(3-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide

C23H32FIN4O2 — CID 111625679

IUPAC2-[3-[[[N-[2-(3-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide
SMILESC/N=C(\NCc1cccc(OCC(=O)N(C)C)c1)NCC(C)(C)c1cccc(F)c1.I
InChIInChI=1S/C23H31FN4O2.HI/c1-23(2,18-9-7-10-19(24)13-18)16-27-22(25-3)26-14-17-8-6-11-20(12-17)30-15-21(29)28(4)5;/h6-13H,14-16H2,1-5H3,(H2,25,26,27);1H
InChIKeyTUOFCYXDMVGDPC-UHFFFAOYSA-N
MW542.44 g/mol
LogP3.55
Rot. Bonds8

About 2-[3-[[[N-[2-(3-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide

2-[3-[[[N-[2-(3-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide (PubChem CID 111625679) has the molecular formula C23H32FIN4O2 and a molecular weight of 542.44 g/mol. Its IUPAC name is 2-[3-[[[N-[2-(3-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[3-[[[N-[2-(3-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide
PubChem CID111625679
Molecular FormulaC23H32FIN4O2
Molecular Weight542.44 g/mol
Exact Mass542.16
IUPAC Name2-[3-[[[N-[2-(3-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide
SMILESC/N=C(\NCc1cccc(OCC(=O)N(C)C)c1)NCC(C)(C)c1cccc(F)c1.I
InChIInChI=1S/C23H31FN4O2.HI/c1-23(2,18-9-7-10-19(24)13-18)16-27-22(25-3)26-14-17-8-6-11-20(12-17)30-15-21(29)28(4)5;/h6-13H,14-16H2,1-5H3,(H2,25,26,27);1H
InChIKeyTUOFCYXDMVGDPC-UHFFFAOYSA-N
XLogP3.55
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.44
LogP ≤ 53.55
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

4-[[[N-[2-(3-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111625243
2-[3-[[[N-[(3-fluoro-4-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide
CID 111847078
N,N-dimethyl-2-[3-[[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]methyl]phenoxy]acetamide;hydroiodide
CID 110979574
1-[(2-ethoxy-4-pyridinyl)methyl]-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide
CID 111625421
2-[3-[[[N-ethyl-N'-[(3-fluorophenyl)methyl]carbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide
CID 111877615
2-[3-[[[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide
CID 111678722
N,N-dimethyl-2-[3-[[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111359800
1-[(3,4-dimethoxyphenyl)methyl]-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide
CID 111625647
N,N-dimethyl-2-[3-[[(N'-methyl-N-pentylcarbamimidoyl)amino]methyl]phenoxy]acetamide;hydroiodide
CID 111128630
1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111624851
1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide
CID 111625179
2-[3-[[[N-(2,2-diphenylethyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide
CID 111357047

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[[N-[2-(3-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[3-[[[N-[2-(3-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide (CID 111625679) is 2-[3-[[[N-[2-(3-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[3-[[[N-[2-(3-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[3-[[[N-[2-(3-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide is C/N=C(\NCc1cccc(OCC(=O)N(C)C)c1)NCC(C)(C)c1cccc(F)c1.I.
What is the InChIKey of 2-[3-[[[N-[2-(3-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is TUOFCYXDMVGDPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FN4O2.HI/c1-23(2,18-9-7-10-19(24)13-18)16-27-22(25-3)26-14-17-8-6-11-20(12-17)30-15-21(29)28(4)5;/h6-13H,14-16H2,1-5H3,(H2,25,26,27);1H.
What are the key properties of 2-[3-[[[N-[2-(3-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide?
2-[3-[[[N-[2-(3-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 542.44 g/mol, XLogP of 3.55, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[[N-[2-(3-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 111625679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).