1-[3-(3,5-difluorophenyl)cyclobutyl]-2-(2-phenylethyl)guanidine;hydroiodide

C19H22F2IN3 — CID 120671742

IUPAC1-[3-(3,5-difluorophenyl)cyclobutyl]-2-(2-phenylethyl)guanidine;hydroiodide
SMILESI.N/C(=N\CCc1ccccc1)NC1CC(c2cc(F)cc(F)c2)C1
InChIInChI=1S/C19H21F2N3.HI/c20-16-8-14(9-17(21)12-16)15-10-18(11-15)24-19(22)23-7-6-13-4-2-1-3-5-13;/h1-5,8-9,12,15,18H,6-7,10-11H2,(H3,22,23,24);1H
InChIKeyJGWCBZRFNLVRJU-UHFFFAOYSA-N
MW457.31 g/mol
LogP3.98
Rot. Bonds5

About 1-[3-(3,5-difluorophenyl)cyclobutyl]-2-(2-phenylethyl)guanidine;hydroiodide

1-[3-(3,5-difluorophenyl)cyclobutyl]-2-(2-phenylethyl)guanidine;hydroiodide (PubChem CID 120671742) has the molecular formula C19H22F2IN3 and a molecular weight of 457.31 g/mol. Its IUPAC name is 1-[3-(3,5-difluorophenyl)cyclobutyl]-2-(2-phenylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(3,5-difluorophenyl)cyclobutyl]-2-(2-phenylethyl)guanidine;hydroiodide
PubChem CID120671742
Molecular FormulaC19H22F2IN3
Molecular Weight457.31 g/mol
Exact Mass457.08
IUPAC Name1-[3-(3,5-difluorophenyl)cyclobutyl]-2-(2-phenylethyl)guanidine;hydroiodide
SMILESI.N/C(=N\CCc1ccccc1)NC1CC(c2cc(F)cc(F)c2)C1
InChIInChI=1S/C19H21F2N3.HI/c20-16-8-14(9-17(21)12-16)15-10-18(11-15)24-19(22)23-7-6-13-4-2-1-3-5-13;/h1-5,8-9,12,15,18H,6-7,10-11H2,(H3,22,23,24);1H
InChIKeyJGWCBZRFNLVRJU-UHFFFAOYSA-N
XLogP3.98
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.31
LogP ≤ 53.98
H-Bond Donors ≤ 52
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-[3-(3,5-difluorophenyl)cyclobutyl]-2-(2-phenylethyl)guanidine
CID 120671743
1-[3-(3,5-difluorophenyl)cyclobutyl]-2-(2-methoxyethyl)guanidine
CID 122082585
1-cyclohexyl-2-(2-phenylethyl)guanidine
CID 62364481
1-cyclohexyl-2-[2-(3,5-difluorophenyl)ethyl]guanidine
CID 62615976
1-amino-2-(2-phenylethyl)guanidine;hydroiodide
CID 158954374
2-(cyclobutylmethyl)-1-[3-(3-fluorophenyl)cyclobutyl]guanidine;hydroiodide
CID 120671664
1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111597853
1-cyclopropyl-2-[2-(4-methylphenyl)ethyl]guanidine;hydroiodide
CID 111422983
ethyl 4-[[N'-[2-(3,5-difluorophenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111090312
1,2-bis(2-phenylethyl)guanidine
CID 111022877
1-cyclopropyl-2-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 75418892
ethyl 4-[[N'-[2-(4-fluorophenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111025544

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,5-difluorophenyl)cyclobutyl]-2-(2-phenylethyl)guanidine;hydroiodide?
The IUPAC name of 1-[3-(3,5-difluorophenyl)cyclobutyl]-2-(2-phenylethyl)guanidine;hydroiodide (CID 120671742) is 1-[3-(3,5-difluorophenyl)cyclobutyl]-2-(2-phenylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[3-(3,5-difluorophenyl)cyclobutyl]-2-(2-phenylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[3-(3,5-difluorophenyl)cyclobutyl]-2-(2-phenylethyl)guanidine;hydroiodide is I.N/C(=N\CCc1ccccc1)NC1CC(c2cc(F)cc(F)c2)C1.
What is the InChIKey of 1-[3-(3,5-difluorophenyl)cyclobutyl]-2-(2-phenylethyl)guanidine;hydroiodide?
The InChIKey is JGWCBZRFNLVRJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F2N3.HI/c20-16-8-14(9-17(21)12-16)15-10-18(11-15)24-19(22)23-7-6-13-4-2-1-3-5-13;/h1-5,8-9,12,15,18H,6-7,10-11H2,(H3,22,23,24);1H.
What are the key properties of 1-[3-(3,5-difluorophenyl)cyclobutyl]-2-(2-phenylethyl)guanidine;hydroiodide?
1-[3-(3,5-difluorophenyl)cyclobutyl]-2-(2-phenylethyl)guanidine;hydroiodide has a molecular weight of 457.31 g/mol, XLogP of 3.98, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,5-difluorophenyl)cyclobutyl]-2-(2-phenylethyl)guanidine;hydroiodide is sourced from PubChem (CID 120671742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).