1-cyclopropyl-2-[(3-fluoro-5-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide

C13H19FIN3O — CID 110031861

IUPAC1-cyclopropyl-2-[(3-fluoro-5-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide
SMILESCOc1cc(F)cc(C/N=C(\N)N(C)C2CC2)c1.I
InChIInChI=1S/C13H18FN3O.HI/c1-17(11-3-4-11)13(15)16-8-9-5-10(14)7-12(6-9)18-2;/h5-7,11H,3-4,8H2,1-2H3,(H2,15,16);1H
InChIKeyRIAOSQGHFYQBSK-UHFFFAOYSA-N
MW379.22 g/mol
LogP2.36
Rot. Bonds4

About 1-cyclopropyl-2-[(3-fluoro-5-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide

1-cyclopropyl-2-[(3-fluoro-5-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide (PubChem CID 110031861) has the molecular formula C13H19FIN3O and a molecular weight of 379.22 g/mol. Its IUPAC name is 1-cyclopropyl-2-[(3-fluoro-5-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-cyclopropyl-2-[(3-fluoro-5-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide
PubChem CID110031861
Molecular FormulaC13H19FIN3O
Molecular Weight379.22 g/mol
Exact Mass379.06
IUPAC Name1-cyclopropyl-2-[(3-fluoro-5-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide
SMILESCOc1cc(F)cc(C/N=C(\N)N(C)C2CC2)c1.I
InChIInChI=1S/C13H18FN3O.HI/c1-17(11-3-4-11)13(15)16-8-9-5-10(14)7-12(6-9)18-2;/h5-7,11H,3-4,8H2,1-2H3,(H2,15,16);1H
InChIKeyRIAOSQGHFYQBSK-UHFFFAOYSA-N
XLogP2.36
TPSA50.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.22
LogP ≤ 52.36
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-cyclopropyl-2-[(4-methoxyphenyl)methyl]-1-methylguanidine
CID 110029396
1-cyclopropyl-2-[(6-methoxynaphthalen-2-yl)methyl]-1-methylguanidine;hydroiodide
CID 110029683
1-cyclopropyl-2-[2-(3,5-difluorophenyl)ethyl]-1-methylguanidine;hydroiodide
CID 110030763
2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-cyclopropyl-1-methylguanidine;hydroiodide
CID 110030833
1-cyclopropyl-2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-1-methylguanidine;hydroiodide
CID 110030789
1-cyclopropyl-1-methyl-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 110029707
1-cyclopropyl-1-methyl-2-(naphthalen-2-ylmethyl)guanidine;hydroiodide
CID 110029931
1-cyclopropyl-2-[(3-ethoxyphenyl)methyl]-1-methylguanidine
CID 110029884
1-cyclopropyl-2-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-methylguanidine;hydroiodide
CID 110029855
2-[(4-chlorophenyl)methyl]-1-cyclopropyl-1-methylguanidine;hydroiodide
CID 110029377
2-[(2-bromo-5-fluorophenyl)methyl]-1-cyclopropyl-1-methylguanidine
CID 110029810
2-[3-[[[amino-[cyclopropyl(methyl)amino]methylidene]amino]methyl]phenoxy]acetamide
CID 110031073

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-2-[(3-fluoro-5-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide?
The IUPAC name of 1-cyclopropyl-2-[(3-fluoro-5-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide (CID 110031861) is 1-cyclopropyl-2-[(3-fluoro-5-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide.
What is the SMILES notation for 1-cyclopropyl-2-[(3-fluoro-5-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide?
The canonical SMILES for 1-cyclopropyl-2-[(3-fluoro-5-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide is COc1cc(F)cc(C/N=C(\N)N(C)C2CC2)c1.I.
What is the InChIKey of 1-cyclopropyl-2-[(3-fluoro-5-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide?
The InChIKey is RIAOSQGHFYQBSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3O.HI/c1-17(11-3-4-11)13(15)16-8-9-5-10(14)7-12(6-9)18-2;/h5-7,11H,3-4,8H2,1-2H3,(H2,15,16);1H.
What are the key properties of 1-cyclopropyl-2-[(3-fluoro-5-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide?
1-cyclopropyl-2-[(3-fluoro-5-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide has a molecular weight of 379.22 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-2-[(3-fluoro-5-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide is sourced from PubChem (CID 110031861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).