1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide

C18H27F2IN4O — CID 111920246

IUPAC1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCC1CCCO1)NC1CCN(c2ccc(F)cc2F)C1.I
InChIInChI=1S/C18H26F2N4O.HI/c1-21-18(22-8-6-15-3-2-10-25-15)23-14-7-9-24(12-14)17-5-4-13(19)11-16(17)20;/h4-5,11,14-15H,2-3,6-10,12H2,1H3,(H2,21,22,23);1H
InChIKeyJYUHKOHIQWNHBW-UHFFFAOYSA-N
MW480.34 g/mol
LogP2.90
Rot. Bonds5

About 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide

1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide (PubChem CID 111920246) has the molecular formula C18H27F2IN4O and a molecular weight of 480.34 g/mol. Its IUPAC name is 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
PubChem CID111920246
Molecular FormulaC18H27F2IN4O
Molecular Weight480.34 g/mol
Exact Mass480.12
IUPAC Name1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCC1CCCO1)NC1CCN(c2ccc(F)cc2F)C1.I
InChIInChI=1S/C18H26F2N4O.HI/c1-21-18(22-8-6-15-3-2-10-25-15)23-14-7-9-24(12-14)17-5-4-13(19)11-16(17)20;/h4-5,11,14-15H,2-3,6-10,12H2,1H3,(H2,21,22,23);1H
InChIKeyJYUHKOHIQWNHBW-UHFFFAOYSA-N
XLogP2.90
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.34
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111920868
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 111995211
1-[1-(4-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
CID 111917648
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111920882
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111920690
1-[2-(diethylamino)ethyl]-3-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methylguanidine
CID 111921217
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine;hydroiodide
CID 111920718
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-[2-(methanesulfonamido)ethyl]-2-methylguanidine
CID 111920409
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methylguanidine;hydroiodide
CID 111920872
1-(3-butoxypropyl)-3-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methylguanidine
CID 111920595
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-[2-[ethyl(propan-2-yl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111920282
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111921094

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide (CID 111920246) is 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide is C/N=C(\NCCC1CCCO1)NC1CCN(c2ccc(F)cc2F)C1.I.
What is the InChIKey of 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide?
The InChIKey is JYUHKOHIQWNHBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F2N4O.HI/c1-21-18(22-8-6-15-3-2-10-25-15)23-14-7-9-24(12-14)17-5-4-13(19)11-16(17)20;/h4-5,11,14-15H,2-3,6-10,12H2,1H3,(H2,21,22,23);1H.
What are the key properties of 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide?
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide has a molecular weight of 480.34 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111920246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).