1-cyclopropyl-2-[2-(3,5-difluorophenyl)ethyl]-1-methylguanidine;hydroiodide

C13H18F2IN3 — CID 110030763

IUPAC1-cyclopropyl-2-[2-(3,5-difluorophenyl)ethyl]-1-methylguanidine;hydroiodide
SMILESCN(/C(N)=N/CCc1cc(F)cc(F)c1)C1CC1.I
InChIInChI=1S/C13H17F2N3.HI/c1-18(12-2-3-12)13(16)17-5-4-9-6-10(14)8-11(15)7-9;/h6-8,12H,2-5H2,1H3,(H2,16,17);1H
InChIKeyXOGWXPQGARVMJU-UHFFFAOYSA-N
MW381.21 g/mol
LogP2.53
Rot. Bonds4

About 1-cyclopropyl-2-[2-(3,5-difluorophenyl)ethyl]-1-methylguanidine;hydroiodide

1-cyclopropyl-2-[2-(3,5-difluorophenyl)ethyl]-1-methylguanidine;hydroiodide (PubChem CID 110030763) has the molecular formula C13H18F2IN3 and a molecular weight of 381.21 g/mol. Its IUPAC name is 1-cyclopropyl-2-[2-(3,5-difluorophenyl)ethyl]-1-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-cyclopropyl-2-[2-(3,5-difluorophenyl)ethyl]-1-methylguanidine;hydroiodide
PubChem CID110030763
Molecular FormulaC13H18F2IN3
Molecular Weight381.21 g/mol
Exact Mass381.05
IUPAC Name1-cyclopropyl-2-[2-(3,5-difluorophenyl)ethyl]-1-methylguanidine;hydroiodide
SMILESCN(/C(N)=N/CCc1cc(F)cc(F)c1)C1CC1.I
InChIInChI=1S/C13H17F2N3.HI/c1-18(12-2-3-12)13(16)17-5-4-9-6-10(14)8-11(15)7-9;/h6-8,12H,2-5H2,1H3,(H2,16,17);1H
InChIKeyXOGWXPQGARVMJU-UHFFFAOYSA-N
XLogP2.53
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.21
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-[(3-fluoro-5-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide
CID 110031861
1-cyclopropyl-2-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-1-methylguanidine;hydroiodide
CID 110030887
1-cyclopropyl-1-methyl-2-[2-(3-propoxyphenyl)ethyl]guanidine;hydroiodide
CID 110031702
1-cyclopropyl-2-(3,3-diphenylpropyl)-1-methylguanidine;hydroiodide
CID 110029419
N'-[2-(3,5-difluorophenyl)ethyl]-4-methylpiperidine-1-carboximidamide;hydroiodide
CID 110920788
2-[(2-bromo-5-fluorophenyl)methyl]-1-cyclopropyl-1-methylguanidine
CID 110029810
1-cyclopropyl-1-methyl-2-(2-naphthalen-1-ylethyl)guanidine
CID 110030115
1-cyclopropyl-1-methyl-2-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine
CID 110030768
1-cyclopropyl-1-methyl-2-[2-(3-methyl-4-pyridinyl)ethyl]guanidine
CID 110031793
3-[[amino-[cyclopropyl(methyl)amino]methylidene]amino]-N,N-dimethylpropanamide;hydroiodide
CID 110030278
1-cyclopropyl-2-[(2,4-dimethylphenyl)methyl]-1-methylguanidine;hydroiodide
CID 110029929
2-[(4-chlorophenyl)methyl]-1-cyclopropyl-1-methylguanidine;hydroiodide
CID 110029377

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-2-[2-(3,5-difluorophenyl)ethyl]-1-methylguanidine;hydroiodide?
The IUPAC name of 1-cyclopropyl-2-[2-(3,5-difluorophenyl)ethyl]-1-methylguanidine;hydroiodide (CID 110030763) is 1-cyclopropyl-2-[2-(3,5-difluorophenyl)ethyl]-1-methylguanidine;hydroiodide.
What is the SMILES notation for 1-cyclopropyl-2-[2-(3,5-difluorophenyl)ethyl]-1-methylguanidine;hydroiodide?
The canonical SMILES for 1-cyclopropyl-2-[2-(3,5-difluorophenyl)ethyl]-1-methylguanidine;hydroiodide is CN(/C(N)=N/CCc1cc(F)cc(F)c1)C1CC1.I.
What is the InChIKey of 1-cyclopropyl-2-[2-(3,5-difluorophenyl)ethyl]-1-methylguanidine;hydroiodide?
The InChIKey is XOGWXPQGARVMJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2N3.HI/c1-18(12-2-3-12)13(16)17-5-4-9-6-10(14)8-11(15)7-9;/h6-8,12H,2-5H2,1H3,(H2,16,17);1H.
What are the key properties of 1-cyclopropyl-2-[2-(3,5-difluorophenyl)ethyl]-1-methylguanidine;hydroiodide?
1-cyclopropyl-2-[2-(3,5-difluorophenyl)ethyl]-1-methylguanidine;hydroiodide has a molecular weight of 381.21 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-2-[2-(3,5-difluorophenyl)ethyl]-1-methylguanidine;hydroiodide is sourced from PubChem (CID 110030763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).