1-[2-(2-fluorophenyl)cyclopropyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide

C21H25FIN3O — CID 111556443

IUPAC1-[2-(2-fluorophenyl)cyclopropyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
SMILESC=CCOc1ccccc1CN/C(=N\C)NC1CC1c1ccccc1F.I
InChIInChI=1S/C21H24FN3O.HI/c1-3-12-26-20-11-7-4-8-15(20)14-24-21(23-2)25-19-13-17(19)16-9-5-6-10-18(16)22;/h3-11,17,19H,1,12-14H2,2H3,(H2,23,24,25);1H
InChIKeyKBTAAADMOMVCNR-UHFFFAOYSA-N
MW481.35 g/mol
LogP4.23
Rot. Bonds7

About 1-[2-(2-fluorophenyl)cyclopropyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide

1-[2-(2-fluorophenyl)cyclopropyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111556443) has the molecular formula C21H25FIN3O and a molecular weight of 481.35 g/mol. Its IUPAC name is 1-[2-(2-fluorophenyl)cyclopropyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(2-fluorophenyl)cyclopropyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
PubChem CID111556443
Molecular FormulaC21H25FIN3O
Molecular Weight481.35 g/mol
Exact Mass481.10
IUPAC Name1-[2-(2-fluorophenyl)cyclopropyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
SMILESC=CCOc1ccccc1CN/C(=N\C)NC1CC1c1ccccc1F.I
InChIInChI=1S/C21H24FN3O.HI/c1-3-12-26-20-11-7-4-8-15(20)14-24-21(23-2)25-19-13-17(19)16-9-5-6-10-18(16)22;/h3-11,17,19H,1,12-14H2,2H3,(H2,23,24,25);1H
InChIKeyKBTAAADMOMVCNR-UHFFFAOYSA-N
XLogP4.23
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.35
LogP ≤ 54.23
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(2-fluorophenyl)cyclopropyl]-2-methylguanidine
CID 111880023
2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-[(2,3,5,6-tetrafluorophenyl)methyl]guanidine;hydroiodide
CID 111982892
1-[2-(2-fluorophenyl)cyclopropyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 110942222
1-[2-(2-fluorophenyl)cyclopropyl]-3-(furan-2-ylmethyl)-2-methylguanidine;hydroiodide
CID 110938675
1-[2-(2-fluorophenyl)cyclopropyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111877896
2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-[(2,3,5,6-tetrafluorophenyl)methyl]guanidine
CID 111982893
1-[2-(2-fluorophenyl)cyclopropyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide
CID 111410312
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111555724
1-[(3-fluorophenyl)methyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111556627
1-[2-(2-fluorophenyl)cyclopropyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111857984
2-methyl-1-(3-methylbutyl)-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111556867
2-methyl-N-[2-[[N'-methyl-N-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide
CID 111556232

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-fluorophenyl)cyclopropyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(2-fluorophenyl)cyclopropyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide (CID 111556443) is 1-[2-(2-fluorophenyl)cyclopropyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(2-fluorophenyl)cyclopropyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(2-fluorophenyl)cyclopropyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide is C=CCOc1ccccc1CN/C(=N\C)NC1CC1c1ccccc1F.I.
What is the InChIKey of 1-[2-(2-fluorophenyl)cyclopropyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide?
The InChIKey is KBTAAADMOMVCNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O.HI/c1-3-12-26-20-11-7-4-8-15(20)14-24-21(23-2)25-19-13-17(19)16-9-5-6-10-18(16)22;/h3-11,17,19H,1,12-14H2,2H3,(H2,23,24,25);1H.
What are the key properties of 1-[2-(2-fluorophenyl)cyclopropyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide?
1-[2-(2-fluorophenyl)cyclopropyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 481.35 g/mol, XLogP of 4.23, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-fluorophenyl)cyclopropyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111556443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).