4-[[[N-[2-(3-fluorophenoxy)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide

C20H26FIN4O2 — CID 111872894

IUPAC4-[[[N-[2-(3-fluorophenoxy)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
SMILESC/N=C(\NCCOc1cccc(F)c1)NCc1ccc(C(=O)N(C)C)cc1.I
InChIInChI=1S/C20H25FN4O2.HI/c1-22-20(23-11-12-27-18-6-4-5-17(21)13-18)24-14-15-7-9-16(10-8-15)19(26)25(2)3;/h4-10,13H,11-12,14H2,1-3H3,(H2,22,23,24);1H
InChIKeyAKFDUBZNKAVEFK-UHFFFAOYSA-N
MW500.36 g/mol
LogP2.89
Rot. Bonds7

About 4-[[[N-[2-(3-fluorophenoxy)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide

4-[[[N-[2-(3-fluorophenoxy)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide (PubChem CID 111872894) has the molecular formula C20H26FIN4O2 and a molecular weight of 500.36 g/mol. Its IUPAC name is 4-[[[N-[2-(3-fluorophenoxy)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide.

Molecular Properties

Compound Name4-[[[N-[2-(3-fluorophenoxy)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
PubChem CID111872894
Molecular FormulaC20H26FIN4O2
Molecular Weight500.36 g/mol
Exact Mass500.11
IUPAC Name4-[[[N-[2-(3-fluorophenoxy)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
SMILESC/N=C(\NCCOc1cccc(F)c1)NCc1ccc(C(=O)N(C)C)cc1.I
InChIInChI=1S/C20H25FN4O2.HI/c1-22-20(23-11-12-27-18-6-4-5-17(21)13-18)24-14-15-7-9-16(10-8-15)19(26)25(2)3;/h4-10,13H,11-12,14H2,1-3H3,(H2,22,23,24);1H
InChIKeyAKFDUBZNKAVEFK-UHFFFAOYSA-N
XLogP2.89
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.36
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[[[N-[2-(3-methoxyphenoxy)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111874018
N,N-dimethyl-4-[[[N'-methyl-N-[(3-propoxyphenyl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111872780
4-[[[N-[(3-butoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111874378
4-[[[N-[2-(2,6-dimethylphenoxy)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111873238
4-[[[N-[[4-(2-methoxyethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111873230
1-[(3-fluorophenyl)methyl]-2-methyl-3-(2-phenoxyethyl)guanidine
CID 111006679
4-[[[N-[2-(3-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111625243
N,N-dimethyl-4-[[[N'-methyl-N-[[4-(phenoxymethyl)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111874948
4-[[[N-[2-(3,5-difluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111873979
4-[[[N-[2-(4-butoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111875048
3-[2-[[ethylamino-[2-(3-fluorophenoxy)ethylamino]methylidene]amino]ethyl]-N,N-dimethylbenzamide
CID 111669286
1-(2-ethoxyethyl)-3-[2-(3-fluorophenoxy)ethyl]-2-methylguanidine
CID 111894291

Frequently Asked Questions

What is the IUPAC name of 4-[[[N-[2-(3-fluorophenoxy)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
The IUPAC name of 4-[[[N-[2-(3-fluorophenoxy)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide (CID 111872894) is 4-[[[N-[2-(3-fluorophenoxy)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide.
What is the SMILES notation for 4-[[[N-[2-(3-fluorophenoxy)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
The canonical SMILES for 4-[[[N-[2-(3-fluorophenoxy)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide is C/N=C(\NCCOc1cccc(F)c1)NCc1ccc(C(=O)N(C)C)cc1.I.
What is the InChIKey of 4-[[[N-[2-(3-fluorophenoxy)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
The InChIKey is AKFDUBZNKAVEFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN4O2.HI/c1-22-20(23-11-12-27-18-6-4-5-17(21)13-18)24-14-15-7-9-16(10-8-15)19(26)25(2)3;/h4-10,13H,11-12,14H2,1-3H3,(H2,22,23,24);1H.
What are the key properties of 4-[[[N-[2-(3-fluorophenoxy)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
4-[[[N-[2-(3-fluorophenoxy)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide has a molecular weight of 500.36 g/mol, XLogP of 2.89, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[N-[2-(3-fluorophenoxy)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide is sourced from PubChem (CID 111872894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).