2-methyl-1-(quinolin-8-ylmethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide

C18H23F3IN5 — CID 111913831

IUPAC2-methyl-1-(quinolin-8-ylmethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
SMILESC/N=C(\NCc1cccc2cccnc12)NC1CCN(CC(F)(F)F)C1.I
InChIInChI=1S/C18H22F3N5.HI/c1-22-17(25-15-7-9-26(11-15)12-18(19,20)21)24-10-14-5-2-4-13-6-3-8-23-16(13)14;/h2-6,8,15H,7,9-12H2,1H3,(H2,22,24,25);1H
InChIKeyZFNVUSAJHPCBMU-UHFFFAOYSA-N
MW493.32 g/mol
LogP3.15
Rot. Bonds4

About 2-methyl-1-(quinolin-8-ylmethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide

2-methyl-1-(quinolin-8-ylmethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide (PubChem CID 111913831) has the molecular formula C18H23F3IN5 and a molecular weight of 493.32 g/mol. Its IUPAC name is 2-methyl-1-(quinolin-8-ylmethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(quinolin-8-ylmethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
PubChem CID111913831
Molecular FormulaC18H23F3IN5
Molecular Weight493.32 g/mol
Exact Mass493.10
IUPAC Name2-methyl-1-(quinolin-8-ylmethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
SMILESC/N=C(\NCc1cccc2cccnc12)NC1CCN(CC(F)(F)F)C1.I
InChIInChI=1S/C18H22F3N5.HI/c1-22-17(25-15-7-9-26(11-15)12-18(19,20)21)24-10-14-5-2-4-13-6-3-8-23-16(13)14;/h2-6,8,15H,7,9-12H2,1H3,(H2,22,24,25);1H
InChIKeyZFNVUSAJHPCBMU-UHFFFAOYSA-N
XLogP3.15
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.32
LogP ≤ 53.15
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-ethyl-2-(2-quinolin-8-ylethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111914116
2-methyl-1-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111913916
2-methyl-1-(pyridin-2-ylmethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 110968547
1-(1-benzylpiperidin-4-yl)-2-methyl-3-(quinolin-8-ylmethyl)guanidine
CID 110986186
1-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111915306
1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-(quinolin-8-ylmethyl)guanidine;hydroiodide
CID 111916904
2-methyl-1-[(2-phenylmethoxyphenyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111914256
2-methyl-1-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111915243
2-methyl-1-(1H-pyrazol-5-ylmethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111916036
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-methyl-3-(quinolin-8-ylmethyl)guanidine
CID 109387524
1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111913793
1-[(5-bromo-2-fluorophenyl)methyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111916086

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(quinolin-8-ylmethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(quinolin-8-ylmethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide (CID 111913831) is 2-methyl-1-(quinolin-8-ylmethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(quinolin-8-ylmethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(quinolin-8-ylmethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide is C/N=C(\NCc1cccc2cccnc12)NC1CCN(CC(F)(F)F)C1.I.
What is the InChIKey of 2-methyl-1-(quinolin-8-ylmethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?
The InChIKey is ZFNVUSAJHPCBMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N5.HI/c1-22-17(25-15-7-9-26(11-15)12-18(19,20)21)24-10-14-5-2-4-13-6-3-8-23-16(13)14;/h2-6,8,15H,7,9-12H2,1H3,(H2,22,24,25);1H.
What are the key properties of 2-methyl-1-(quinolin-8-ylmethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?
2-methyl-1-(quinolin-8-ylmethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide has a molecular weight of 493.32 g/mol, XLogP of 3.15, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(quinolin-8-ylmethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide is sourced from PubChem (CID 111913831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).