1-[[1-(2-fluorophenyl)cyclopropyl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide

C20H25FIN3O — CID 111793112

IUPAC1-[[1-(2-fluorophenyl)cyclopropyl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(OC)cc1)NCC1(c2ccccc2F)CC1.I
InChIInChI=1S/C20H24FN3O.HI/c1-22-19(23-13-15-7-9-16(25-2)10-8-15)24-14-20(11-12-20)17-5-3-4-6-18(17)21;/h3-10H,11-14H2,1-2H3,(H2,22,23,24);1H
InChIKeyXBXWYJHLOXFHLF-UHFFFAOYSA-N
MW469.34 g/mol
LogP3.85
Rot. Bonds6

About 1-[[1-(2-fluorophenyl)cyclopropyl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide

1-[[1-(2-fluorophenyl)cyclopropyl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111793112) has the molecular formula C20H25FIN3O and a molecular weight of 469.34 g/mol. Its IUPAC name is 1-[[1-(2-fluorophenyl)cyclopropyl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[[1-(2-fluorophenyl)cyclopropyl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
PubChem CID111793112
Molecular FormulaC20H25FIN3O
Molecular Weight469.34 g/mol
Exact Mass469.10
IUPAC Name1-[[1-(2-fluorophenyl)cyclopropyl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(OC)cc1)NCC1(c2ccccc2F)CC1.I
InChIInChI=1S/C20H24FN3O.HI/c1-22-19(23-13-15-7-9-16(25-2)10-8-15)24-14-20(11-12-20)17-5-3-4-6-18(17)21;/h3-10H,11-14H2,1-2H3,(H2,22,23,24);1H
InChIKeyXBXWYJHLOXFHLF-UHFFFAOYSA-N
XLogP3.85
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.34
LogP ≤ 53.85
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-fluorophenyl)methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine
CID 111181261
1-[[1-(2-fluorophenyl)cyclopropyl]methyl]-2,3-dimethylguanidine
CID 86777752
1-[[1-(2-fluorophenyl)cyclopropyl]methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111796208
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
4-[[[N-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111872837
2-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide
CID 111265662
1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[[4-(2-methoxyethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111638161
1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111639391
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[[1-(2-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine;hydroiodide
CID 111791771
1-[[4-(methoxymethyl)phenyl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111183623
1-[(2-fluorophenyl)methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111265852

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(2-fluorophenyl)cyclopropyl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[[1-(2-fluorophenyl)cyclopropyl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide (CID 111793112) is 1-[[1-(2-fluorophenyl)cyclopropyl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[[1-(2-fluorophenyl)cyclopropyl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[[1-(2-fluorophenyl)cyclopropyl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide is C/N=C(\NCc1ccc(OC)cc1)NCC1(c2ccccc2F)CC1.I.
What is the InChIKey of 1-[[1-(2-fluorophenyl)cyclopropyl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is XBXWYJHLOXFHLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN3O.HI/c1-22-19(23-13-15-7-9-16(25-2)10-8-15)24-14-20(11-12-20)17-5-3-4-6-18(17)21;/h3-10H,11-14H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of 1-[[1-(2-fluorophenyl)cyclopropyl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
1-[[1-(2-fluorophenyl)cyclopropyl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 469.34 g/mol, XLogP of 3.85, 6 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-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111793112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).