1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide

C18H27F4IN4O — CID 111682035

IUPAC1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCC1CCN(CC(F)(F)F)C1)NCC(C)Oc1cccc(F)c1.I
InChIInChI=1S/C18H26F4N4O.HI/c1-13(27-16-5-3-4-15(19)8-16)9-24-17(23-2)25-10-14-6-7-26(11-14)12-18(20,21)22;/h3-5,8,13-14H,6-7,9-12H2,1-2H3,(H2,23,24,25);1H
InChIKeyKWYJELGACGNIAG-UHFFFAOYSA-N
MW518.34 g/mol
LogP3.26
Rot. Bonds7

About 1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide

1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide (PubChem CID 111682035) has the molecular formula C18H27F4IN4O and a molecular weight of 518.34 g/mol. Its IUPAC name is 1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
PubChem CID111682035
Molecular FormulaC18H27F4IN4O
Molecular Weight518.34 g/mol
Exact Mass518.12
IUPAC Name1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCC1CCN(CC(F)(F)F)C1)NCC(C)Oc1cccc(F)c1.I
InChIInChI=1S/C18H26F4N4O.HI/c1-13(27-16-5-3-4-15(19)8-16)9-24-17(23-2)25-10-14-6-7-26(11-14)12-18(20,21)22;/h3-5,8,13-14H,6-7,9-12H2,1-2H3,(H2,23,24,25);1H
InChIKeyKWYJELGACGNIAG-UHFFFAOYSA-N
XLogP3.26
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.34
LogP ≤ 53.26
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-cyclopropylpyrrolidin-3-yl)methyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine
CID 111682034
1-[(3-fluorophenyl)methyl]-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111877926
1-[(1-ethylpyrrolidin-3-yl)methyl]-3-[2-(3-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111679669
1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 109476300
1-[2-(3-fluorophenoxy)propyl]-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine;hydroiodide
CID 111681483
1-(cyclopropylmethyl)-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111870501
1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111678582
1-[2-(4-chlorophenoxy)propyl]-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide
CID 111680585
1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111678423
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111680959
1-cyclopentyl-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111495739
methyl 3-[[N-[2-(3-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate;hydroiodide
CID 111680931

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide (CID 111682035) is 1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide is C/N=C(\NCC1CCN(CC(F)(F)F)C1)NCC(C)Oc1cccc(F)c1.I.
What is the InChIKey of 1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide?
The InChIKey is KWYJELGACGNIAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F4N4O.HI/c1-13(27-16-5-3-4-15(19)8-16)9-24-17(23-2)25-10-14-6-7-26(11-14)12-18(20,21)22;/h3-5,8,13-14H,6-7,9-12H2,1-2H3,(H2,23,24,25);1H.
What are the key properties of 1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide?
1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide has a molecular weight of 518.34 g/mol, XLogP of 3.26, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111682035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).