2-methyl-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide

C18H28F3IN4O3 — CID 111368140

IUPAC2-methyl-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1cc(OC)c(OC)cc1OC)NC1CCN(CC(F)(F)F)C1.I
InChIInChI=1S/C18H27F3N4O3.HI/c1-22-17(24-13-5-6-25(10-13)11-18(19,20)21)23-9-12-7-15(27-3)16(28-4)8-14(12)26-2;/h7-8,13H,5-6,9-11H2,1-4H3,(H2,22,23,24);1H
InChIKeyZZTPEUFKYPYBRS-UHFFFAOYSA-N
MW532.35 g/mol
LogP2.63
Rot. Bonds7

About 2-methyl-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide

2-methyl-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111368140) has the molecular formula C18H28F3IN4O3 and a molecular weight of 532.35 g/mol. Its IUPAC name is 2-methyl-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
PubChem CID111368140
Molecular FormulaC18H28F3IN4O3
Molecular Weight532.35 g/mol
Exact Mass532.12
IUPAC Name2-methyl-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1cc(OC)c(OC)cc1OC)NC1CCN(CC(F)(F)F)C1.I
InChIInChI=1S/C18H27F3N4O3.HI/c1-22-17(24-13-5-6-25(10-13)11-18(19,20)21)23-9-12-7-15(27-3)16(28-4)8-14(12)26-2;/h7-8,13H,5-6,9-11H2,1-4H3,(H2,22,23,24);1H
InChIKeyZZTPEUFKYPYBRS-UHFFFAOYSA-N
XLogP2.63
TPSA67.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.35
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111915876
1-[(3-methoxy-4-propoxyphenyl)methyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111914663
1-[(5-bromo-2-fluorophenyl)methyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111916086
1-[(2,4-dichlorophenyl)methyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111198023
1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111564636
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111709297
2-methyl-1-[(2-phenylmethoxyphenyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111914256
1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111854535
1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111847338
1-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111322785
2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111898848
2-methyl-1-[[4-(propan-2-yloxymethyl)phenyl]methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111915820

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide (CID 111368140) is 2-methyl-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide is C/N=C(\NCc1cc(OC)c(OC)cc1OC)NC1CCN(CC(F)(F)F)C1.I.
What is the InChIKey of 2-methyl-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The InChIKey is ZZTPEUFKYPYBRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F3N4O3.HI/c1-22-17(24-13-5-6-25(10-13)11-18(19,20)21)23-9-12-7-15(27-3)16(28-4)8-14(12)26-2;/h7-8,13H,5-6,9-11H2,1-4H3,(H2,22,23,24);1H.
What are the key properties of 2-methyl-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?
2-methyl-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 532.35 g/mol, XLogP of 2.63, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111368140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).