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

C20H25F2IN4O — CID 111566774

IUPAC4-[[[N-[2-(2,3-difluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
SMILESC/N=C(\NCCc1cccc(F)c1F)NCc1ccc(C(=O)N(C)C)cc1.I
InChIInChI=1S/C20H24F2N4O.HI/c1-23-20(24-12-11-15-5-4-6-17(21)18(15)22)25-13-14-7-9-16(10-8-14)19(27)26(2)3;/h4-10H,11-13H2,1-3H3,(H2,23,24,25);1H
InChIKeyDDGPASXCBBOOMT-UHFFFAOYSA-N
MW502.35 g/mol
LogP3.19
Rot. Bonds6

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

4-[[[N-[2-(2,3-difluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide (PubChem CID 111566774) has the molecular formula C20H25F2IN4O and a molecular weight of 502.35 g/mol. Its IUPAC name is 4-[[[N-[2-(2,3-difluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide.

Molecular Properties

Compound Name4-[[[N-[2-(2,3-difluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
PubChem CID111566774
Molecular FormulaC20H25F2IN4O
Molecular Weight502.35 g/mol
Exact Mass502.10
IUPAC Name4-[[[N-[2-(2,3-difluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
SMILESC/N=C(\NCCc1cccc(F)c1F)NCc1ccc(C(=O)N(C)C)cc1.I
InChIInChI=1S/C20H24F2N4O.HI/c1-23-20(24-12-11-15-5-4-6-17(21)18(15)22)25-13-14-7-9-16(10-8-14)19(27)26(2)3;/h4-10H,11-13H2,1-3H3,(H2,23,24,25);1H
InChIKeyDDGPASXCBBOOMT-UHFFFAOYSA-N
XLogP3.19
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.35
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(3,5-difluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111873979
1-[2-(2,3-difluorophenyl)ethyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111566840
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(2,3-difluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111566804
4-[[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 110997312
4-[[[N-[2-(2-fluorophenyl)sulfonylethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111578366
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(2,3-difluorophenyl)ethyl]-2-methylguanidine
CID 111566805
3-[2-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111669914
4-[[(N-butyl-N'-methylcarbamimidoyl)amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111149451
4-[[[N-[3-(dimethylamino)-3-oxopropyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111873566
1-[2-(2,3-difluorophenyl)ethyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111566666
N,N-dimethyl-4-[[[N'-methyl-N-(5-phenylpentyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111873942
4-[[[N-[2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111356496

Frequently Asked Questions

What is the IUPAC name of 4-[[[N-[2-(2,3-difluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
The IUPAC name of 4-[[[N-[2-(2,3-difluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide (CID 111566774) is 4-[[[N-[2-(2,3-difluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide.
What is the SMILES notation for 4-[[[N-[2-(2,3-difluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
The canonical SMILES for 4-[[[N-[2-(2,3-difluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide is C/N=C(\NCCc1cccc(F)c1F)NCc1ccc(C(=O)N(C)C)cc1.I.
What is the InChIKey of 4-[[[N-[2-(2,3-difluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
The InChIKey is DDGPASXCBBOOMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F2N4O.HI/c1-23-20(24-12-11-15-5-4-6-17(21)18(15)22)25-13-14-7-9-16(10-8-14)19(27)26(2)3;/h4-10H,11-13H2,1-3H3,(H2,23,24,25);1H.
What are the key properties of 4-[[[N-[2-(2,3-difluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
4-[[[N-[2-(2,3-difluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide has a molecular weight of 502.35 g/mol, XLogP of 3.19, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[N-[2-(2,3-difluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide is sourced from PubChem (CID 111566774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).