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

C19H25F2IN4O — CID 111353771

IUPAC1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCc1ccco1)NCC1CCN(c2ccc(F)c(F)c2)C1.I
InChIInChI=1S/C19H24F2N4O.HI/c1-22-19(23-8-6-16-3-2-10-26-16)24-12-14-7-9-25(13-14)15-4-5-17(20)18(21)11-15;/h2-5,10-11,14H,6-9,12-13H2,1H3,(H2,22,23,24);1H
InChIKeyPRJKPKAZBFUSKW-UHFFFAOYSA-N
MW490.34 g/mol
LogP3.41
Rot. Bonds6

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

1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide (PubChem CID 111353771) has the molecular formula C19H25F2IN4O and a molecular weight of 490.34 g/mol. Its IUPAC name is 1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide
PubChem CID111353771
Molecular FormulaC19H25F2IN4O
Molecular Weight490.34 g/mol
Exact Mass490.10
IUPAC Name1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCc1ccco1)NCC1CCN(c2ccc(F)c(F)c2)C1.I
InChIInChI=1S/C19H24F2N4O.HI/c1-22-19(23-8-6-16-3-2-10-26-16)24-12-14-7-9-25(13-14)15-4-5-17(20)18(21)11-15;/h2-5,10-11,14H,6-9,12-13H2,1H3,(H2,22,23,24);1H
InChIKeyPRJKPKAZBFUSKW-UHFFFAOYSA-N
XLogP3.41
TPSA52.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.34
LogP ≤ 53.41
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-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111192751
1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide
CID 111894712
1-[2-(2-butoxyethoxy)ethyl]-3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine;hydroiodide
CID 111693487
1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111853277
1-cyclohexyl-3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine;hydroiodide
CID 110957395
1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine
CID 111000869
1-[(1-ethylpiperidin-3-yl)methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111355449
1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111007282
1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine
CID 109469998
2-methyl-1-(2-phenylethyl)-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111134168
1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111003268
1-benzyl-3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 110950647

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide (CID 111353771) is 1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCc1ccco1)NCC1CCN(c2ccc(F)c(F)c2)C1.I.
What is the InChIKey of 1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide?
The InChIKey is PRJKPKAZBFUSKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F2N4O.HI/c1-22-19(23-8-6-16-3-2-10-26-16)24-12-14-7-9-25(13-14)15-4-5-17(20)18(21)11-15;/h2-5,10-11,14H,6-9,12-13H2,1H3,(H2,22,23,24);1H.
What are the key properties of 1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide?
1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 490.34 g/mol, XLogP of 3.41, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111353771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).