3-[2-(2-fluorophenyl)cyclopropyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide

C20H25FIN3O — CID 111281224

IUPAC3-[2-(2-fluorophenyl)cyclopropyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
SMILESC/N=C(/NC1CC1c1ccccc1F)N(C)Cc1ccccc1OC.I
InChIInChI=1S/C20H24FN3O.HI/c1-22-20(24(2)13-14-8-4-7-11-19(14)25-3)23-18-12-16(18)15-9-5-6-10-17(15)21;/h4-11,16,18H,12-13H2,1-3H3,(H,22,23);1H
InChIKeyWMJBLVORSQAUTO-UHFFFAOYSA-N
MW469.34 g/mol
LogP4.02
Rot. Bonds5

About 3-[2-(2-fluorophenyl)cyclopropyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide

3-[2-(2-fluorophenyl)cyclopropyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide (PubChem CID 111281224) has the molecular formula C20H25FIN3O and a molecular weight of 469.34 g/mol. Its IUPAC name is 3-[2-(2-fluorophenyl)cyclopropyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide.

Molecular Properties

Compound Name3-[2-(2-fluorophenyl)cyclopropyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
PubChem CID111281224
Molecular FormulaC20H25FIN3O
Molecular Weight469.34 g/mol
Exact Mass469.10
IUPAC Name3-[2-(2-fluorophenyl)cyclopropyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
SMILESC/N=C(/NC1CC1c1ccccc1F)N(C)Cc1ccccc1OC.I
InChIInChI=1S/C20H24FN3O.HI/c1-22-20(24(2)13-14-8-4-7-11-19(14)25-3)23-18-12-16(18)15-9-5-6-10-17(15)21;/h4-11,16,18H,12-13H2,1-3H3,(H,22,23);1H
InChIKeyWMJBLVORSQAUTO-UHFFFAOYSA-N
XLogP4.02
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.34
LogP ≤ 54.02
H-Bond Donors ≤ 51
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-methoxyphenyl)methyl]-1,2-dimethyl-3-(2-phenylcyclopropyl)guanidine
CID 111282805
N-tert-butyl-2-[[N-[2-(2-fluorophenyl)cyclopropyl]-N'-methylcarbamimidoyl]-methylamino]acetamide
CID 111378710
1-[2-(2,6-difluorophenyl)cyclopropyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine
CID 111796160
1-[2-(2-fluorophenyl)cyclopropyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111556443
1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(2-fluorophenyl)cyclopropyl]-2-methylguanidine
CID 111880023
1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111282083
1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111281474
3-[2-cyclopropyl-2-(dimethylamino)ethyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111281256
N-[2-(2-fluorophenyl)cyclopropyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111133811
1-[2-(2-fluorophenyl)cyclopropyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 110942222
1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-pentylguanidine;hydroiodide
CID 111281404
1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 111281134

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-fluorophenyl)cyclopropyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide?
The IUPAC name of 3-[2-(2-fluorophenyl)cyclopropyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide (CID 111281224) is 3-[2-(2-fluorophenyl)cyclopropyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide.
What is the SMILES notation for 3-[2-(2-fluorophenyl)cyclopropyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide?
The canonical SMILES for 3-[2-(2-fluorophenyl)cyclopropyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide is C/N=C(/NC1CC1c1ccccc1F)N(C)Cc1ccccc1OC.I.
What is the InChIKey of 3-[2-(2-fluorophenyl)cyclopropyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide?
The InChIKey is WMJBLVORSQAUTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN3O.HI/c1-22-20(24(2)13-14-8-4-7-11-19(14)25-3)23-18-12-16(18)15-9-5-6-10-17(15)21;/h4-11,16,18H,12-13H2,1-3H3,(H,22,23);1H.
What are the key properties of 3-[2-(2-fluorophenyl)cyclopropyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide?
3-[2-(2-fluorophenyl)cyclopropyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide has a molecular weight of 469.34 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-fluorophenyl)cyclopropyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide is sourced from PubChem (CID 111281224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).