1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide

C19H29FIN3O — CID 109393347

IUPAC1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCC1=CCOCC1)NCC(C)(C)c1cccc(F)c1.I
InChIInChI=1S/C19H28FN3O.HI/c1-19(2,16-5-4-6-17(20)13-16)14-23-18(21-3)22-10-7-15-8-11-24-12-9-15;/h4-6,8,13H,7,9-12,14H2,1-3H3,(H2,21,22,23);1H
InChIKeySPIDENWUCWENIU-UHFFFAOYSA-N
MW461.36 g/mol
LogP3.62
Rot. Bonds6

About 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide

1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide (PubChem CID 109393347) has the molecular formula C19H29FIN3O and a molecular weight of 461.36 g/mol. Its IUPAC name is 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide
PubChem CID109393347
Molecular FormulaC19H29FIN3O
Molecular Weight461.36 g/mol
Exact Mass461.13
IUPAC Name1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCC1=CCOCC1)NCC(C)(C)c1cccc(F)c1.I
InChIInChI=1S/C19H28FN3O.HI/c1-19(2,16-5-4-6-17(20)13-16)14-23-18(21-3)22-10-7-15-8-11-24-12-9-15;/h4-6,8,13H,7,9-12,14H2,1-3H3,(H2,21,22,23);1H
InChIKeySPIDENWUCWENIU-UHFFFAOYSA-N
XLogP3.62
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.36
LogP ≤ 53.62
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-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 109391967
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methyl-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine;hydroiodide
CID 109393707
1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111625225
1-tert-butyl-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine
CID 109391216
1-[3-(dimethylamino)-2,2-dimethylpropyl]-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide
CID 111624775
1-[2-(3-fluorophenyl)-2-methylpropyl]-3-[2-(methanesulfonamido)ethyl]-2-methylguanidine;hydroiodide
CID 111625101
1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111625253
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methyl-3-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine
CID 109393626
N-[2-[[N-[2-(3-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]ethyl]furan-2-carboxamide
CID 111625252
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 109396074
1-(2-cyclopentylethyl)-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 75432425
2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide
CID 109392891

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide (CID 109393347) is 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCC1=CCOCC1)NCC(C)(C)c1cccc(F)c1.I.
What is the InChIKey of 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide?
The InChIKey is SPIDENWUCWENIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28FN3O.HI/c1-19(2,16-5-4-6-17(20)13-16)14-23-18(21-3)22-10-7-15-8-11-24-12-9-15;/h4-6,8,13H,7,9-12,14H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide?
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide has a molecular weight of 461.36 g/mol, XLogP of 3.62, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 109393347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).