1-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide

C20H28FIN4 — CID 111264406

IUPAC1-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
SMILESCCN(C)Cc1cccc(CN/C(=N/C)NCc2ccccc2F)c1.I
InChIInChI=1S/C20H27FN4.HI/c1-4-25(3)15-17-9-7-8-16(12-17)13-23-20(22-2)24-14-18-10-5-6-11-19(18)21;/h5-12H,4,13-15H2,1-3H3,(H2,22,23,24);1H
InChIKeyGSHBEUXLCQQJJI-UHFFFAOYSA-N
MW470.37 g/mol
LogP3.76
Rot. Bonds7

About 1-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide

1-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111264406) has the molecular formula C20H28FIN4 and a molecular weight of 470.37 g/mol. Its IUPAC name is 1-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
PubChem CID111264406
Molecular FormulaC20H28FIN4
Molecular Weight470.37 g/mol
Exact Mass470.13
IUPAC Name1-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
SMILESCCN(C)Cc1cccc(CN/C(=N/C)NCc2ccccc2F)c1.I
InChIInChI=1S/C20H27FN4.HI/c1-4-25(3)15-17-9-7-8-16(12-17)13-23-20(22-2)24-14-18-10-5-6-11-19(18)21;/h5-12H,4,13-15H2,1-3H3,(H2,22,23,24);1H
InChIKeyGSHBEUXLCQQJJI-UHFFFAOYSA-N
XLogP3.76
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.37
LogP ≤ 53.76
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

1-[(2-ethoxyphenyl)methyl]-3-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111881334
1-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine
CID 111847343
1-[[3-(dimethylamino)phenyl]methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111267044
1-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 111243381
1-tert-butyl-3-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-2-methylguanidine
CID 110964317
1-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine
CID 110967692
1-butan-2-yl-3-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-2-methylguanidine;hydroiodide
CID 110943145
1-(3-butoxypropyl)-3-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111238656
N-ethyl-2-[3-[[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111265554
1-[(4-ethoxy-3-fluorophenyl)methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111833372
1-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111705628
3-[[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide
CID 111266271

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide (CID 111264406) is 1-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide is CCN(C)Cc1cccc(CN/C(=N/C)NCc2ccccc2F)c1.I.
What is the InChIKey of 1-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is GSHBEUXLCQQJJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN4.HI/c1-4-25(3)15-17-9-7-8-16(12-17)13-23-20(22-2)24-14-18-10-5-6-11-19(18)21;/h5-12H,4,13-15H2,1-3H3,(H2,22,23,24);1H.
What are the key properties of 1-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide?
1-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 470.37 g/mol, XLogP of 3.76, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111264406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).