1-[[1-(2-fluorophenyl)cyclopropyl]methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide

C21H27FIN3O — CID 111796208

IUPAC1-[[1-(2-fluorophenyl)cyclopropyl]methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCc1ccccc1OC)NCC1(c2ccccc2F)CC1.I
InChIInChI=1S/C21H26FN3O.HI/c1-23-20(24-14-11-16-7-3-6-10-19(16)26-2)25-15-21(12-13-21)17-8-4-5-9-18(17)22;/h3-10H,11-15H2,1-2H3,(H2,23,24,25);1H
InChIKeyCAPIHVGVHCAHAC-UHFFFAOYSA-N
MW483.37 g/mol
LogP3.89
Rot. Bonds7

About 1-[[1-(2-fluorophenyl)cyclopropyl]methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide

1-[[1-(2-fluorophenyl)cyclopropyl]methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide (PubChem CID 111796208) has the molecular formula C21H27FIN3O and a molecular weight of 483.37 g/mol. Its IUPAC name is 1-[[1-(2-fluorophenyl)cyclopropyl]methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[[1-(2-fluorophenyl)cyclopropyl]methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
PubChem CID111796208
Molecular FormulaC21H27FIN3O
Molecular Weight483.37 g/mol
Exact Mass483.12
IUPAC Name1-[[1-(2-fluorophenyl)cyclopropyl]methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCc1ccccc1OC)NCC1(c2ccccc2F)CC1.I
InChIInChI=1S/C21H26FN3O.HI/c1-23-20(24-14-11-16-7-3-6-10-19(16)26-2)25-15-21(12-13-21)17-8-4-5-9-18(17)22;/h3-10H,11-15H2,1-2H3,(H2,23,24,25);1H
InChIKeyCAPIHVGVHCAHAC-UHFFFAOYSA-N
XLogP3.89
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.37
LogP ≤ 53.89
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-(2-fluorophenyl)ethyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine
CID 111340223
1-[2-(2,3-difluorophenyl)ethyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111566802
1-[[1-(2-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111796334
1-[[1-(2-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111987512
1-[[1-(2-fluorophenyl)cyclopropyl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111793112
1-[2-(4-fluorophenyl)ethyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111230762
1-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109471275
1-[[1-(2-fluorophenyl)cyclopropyl]methyl]-2,3-dimethylguanidine
CID 86777752
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine
CID 111516379
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111134970
1-[2-(3,5-difluorophenyl)ethyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111339584
1-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111360253

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(2-fluorophenyl)cyclopropyl]methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[[1-(2-fluorophenyl)cyclopropyl]methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide (CID 111796208) is 1-[[1-(2-fluorophenyl)cyclopropyl]methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[[1-(2-fluorophenyl)cyclopropyl]methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[[1-(2-fluorophenyl)cyclopropyl]methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCc1ccccc1OC)NCC1(c2ccccc2F)CC1.I.
What is the InChIKey of 1-[[1-(2-fluorophenyl)cyclopropyl]methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide?
The InChIKey is CAPIHVGVHCAHAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O.HI/c1-23-20(24-14-11-16-7-3-6-10-19(16)26-2)25-15-21(12-13-21)17-8-4-5-9-18(17)22;/h3-10H,11-15H2,1-2H3,(H2,23,24,25);1H.
What are the key properties of 1-[[1-(2-fluorophenyl)cyclopropyl]methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide?
1-[[1-(2-fluorophenyl)cyclopropyl]methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 483.37 g/mol, XLogP of 3.89, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(2-fluorophenyl)cyclopropyl]methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111796208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).