1-[2-(2-fluorophenyl)-2-methylpropyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide

C20H33FIN3O2 — CID 111409606

IUPAC1-[2-(2-fluorophenyl)-2-methylpropyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCOCC1CCCO1)NCC(C)(C)c1ccccc1F.I
InChIInChI=1S/C20H32FN3O2.HI/c1-20(2,17-9-4-5-10-18(17)21)15-24-19(22-3)23-11-7-12-25-14-16-8-6-13-26-16;/h4-5,9-10,16H,6-8,11-15H2,1-3H3,(H2,22,23,24);1H
InChIKeyOAINLAQVVDUYIB-UHFFFAOYSA-N
MW493.41 g/mol
LogP3.47
Rot. Bonds9

About 1-[2-(2-fluorophenyl)-2-methylpropyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide

1-[2-(2-fluorophenyl)-2-methylpropyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide (PubChem CID 111409606) has the molecular formula C20H33FIN3O2 and a molecular weight of 493.41 g/mol. Its IUPAC name is 1-[2-(2-fluorophenyl)-2-methylpropyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(2-fluorophenyl)-2-methylpropyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
PubChem CID111409606
Molecular FormulaC20H33FIN3O2
Molecular Weight493.41 g/mol
Exact Mass493.16
IUPAC Name1-[2-(2-fluorophenyl)-2-methylpropyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCOCC1CCCO1)NCC(C)(C)c1ccccc1F.I
InChIInChI=1S/C20H32FN3O2.HI/c1-20(2,17-9-4-5-10-18(17)21)15-24-19(22-3)23-11-7-12-25-14-16-8-6-13-26-16;/h4-5,9-10,16H,6-8,11-15H2,1-3H3,(H2,22,23,24);1H
InChIKeyOAINLAQVVDUYIB-UHFFFAOYSA-N
XLogP3.47
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.41
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(cyclopropylmethoxy)propyl]-3-[2-(2-fluorophenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide
CID 111393000
2-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111581180
1-[2-(2,3-difluorophenyl)ethyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111566628
1-[2-(2,3-difluorophenyl)ethyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111566629
1-[2-(3,5-difluorophenyl)ethyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111408260
1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111407594
2-methyl-1-(3-methylsulfanylpropyl)-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111787332
2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 111778932
1-[2-(2,5-difluorophenyl)ethyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111965857
1-[3-(benzenesulfonyl)propyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111407462
1-[(2-methoxyphenyl)methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111216136
1-[3-(4-methoxyphenoxy)propyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111407796

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-fluorophenyl)-2-methylpropyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(2-fluorophenyl)-2-methylpropyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide (CID 111409606) is 1-[2-(2-fluorophenyl)-2-methylpropyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(2-fluorophenyl)-2-methylpropyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(2-fluorophenyl)-2-methylpropyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide is C/N=C(\NCCCOCC1CCCO1)NCC(C)(C)c1ccccc1F.I.
What is the InChIKey of 1-[2-(2-fluorophenyl)-2-methylpropyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?
The InChIKey is OAINLAQVVDUYIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32FN3O2.HI/c1-20(2,17-9-4-5-10-18(17)21)15-24-19(22-3)23-11-7-12-25-14-16-8-6-13-26-16;/h4-5,9-10,16H,6-8,11-15H2,1-3H3,(H2,22,23,24);1H.
What are the key properties of 1-[2-(2-fluorophenyl)-2-methylpropyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?
1-[2-(2-fluorophenyl)-2-methylpropyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide has a molecular weight of 493.41 g/mol, XLogP of 3.47, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-fluorophenyl)-2-methylpropyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111409606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).