3-(2-methoxyethoxymethyl)-N'-methyl-N-[[1-[3-(trifluoromethyl)phenyl]cyclopentyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide

C23H35F3IN3O2 — CID 111746502

IUPAC3-(2-methoxyethoxymethyl)-N'-methyl-N-[[1-[3-(trifluoromethyl)phenyl]cyclopentyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCC1(c2cccc(C(F)(F)F)c2)CCCC1)N1CCC(COCCOC)C1.I
InChIInChI=1S/C23H34F3N3O2.HI/c1-27-21(29-11-8-18(15-29)16-31-13-12-30-2)28-17-22(9-3-4-10-22)19-6-5-7-20(14-19)23(24,25)26;/h5-7,14,18H,3-4,8-13,15-17H2,1-2H3,(H,27,28);1H
InChIKeyVSOTXGCLRRQJJU-UHFFFAOYSA-N
MW569.45 g/mol
LogP4.70
Rot. Bonds8

About 3-(2-methoxyethoxymethyl)-N'-methyl-N-[[1-[3-(trifluoromethyl)phenyl]cyclopentyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide

3-(2-methoxyethoxymethyl)-N'-methyl-N-[[1-[3-(trifluoromethyl)phenyl]cyclopentyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111746502) has the molecular formula C23H35F3IN3O2 and a molecular weight of 569.45 g/mol. Its IUPAC name is 3-(2-methoxyethoxymethyl)-N'-methyl-N-[[1-[3-(trifluoromethyl)phenyl]cyclopentyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name3-(2-methoxyethoxymethyl)-N'-methyl-N-[[1-[3-(trifluoromethyl)phenyl]cyclopentyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111746502
Molecular FormulaC23H35F3IN3O2
Molecular Weight569.45 g/mol
Exact Mass569.17
IUPAC Name3-(2-methoxyethoxymethyl)-N'-methyl-N-[[1-[3-(trifluoromethyl)phenyl]cyclopentyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCC1(c2cccc(C(F)(F)F)c2)CCCC1)N1CCC(COCCOC)C1.I
InChIInChI=1S/C23H34F3N3O2.HI/c1-27-21(29-11-8-18(15-29)16-31-13-12-30-2)28-17-22(9-3-4-10-22)19-6-5-7-20(14-19)23(24,25)26;/h5-7,14,18H,3-4,8-13,15-17H2,1-2H3,(H,27,28);1H
InChIKeyVSOTXGCLRRQJJU-UHFFFAOYSA-N
XLogP4.70
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.45
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

3-(2-methoxyethoxymethyl)-N'-methyl-N-[[1-(2-methylphenyl)cyclopropyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111747988
3-(2-methoxyethoxymethyl)-N'-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboximidamide
CID 111748087
N'-methyl-N-[(1-phenylcyclopropyl)methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
CID 111527517
N-[(3-fluorophenyl)methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111746768
methyl 1-[N-[[1-(3-fluorophenyl)cyclohexyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111252949
3-(methoxymethyl)-N-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111736022
N-ethyl-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111746458
2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]guanidine
CID 111644422
3-(methoxymethyl)-N'-methyl-N-[[1-(2-methylphenyl)cyclohexyl]methyl]pyrrolidine-1-carboximidamide
CID 111737711
N-[[3-(2,2-difluoroethoxy)phenyl]methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111747990
N-[(4-fluorophenyl)methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111746011
N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111748049

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyethoxymethyl)-N'-methyl-N-[[1-[3-(trifluoromethyl)phenyl]cyclopentyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of 3-(2-methoxyethoxymethyl)-N'-methyl-N-[[1-[3-(trifluoromethyl)phenyl]cyclopentyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide (CID 111746502) is 3-(2-methoxyethoxymethyl)-N'-methyl-N-[[1-[3-(trifluoromethyl)phenyl]cyclopentyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 3-(2-methoxyethoxymethyl)-N'-methyl-N-[[1-[3-(trifluoromethyl)phenyl]cyclopentyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for 3-(2-methoxyethoxymethyl)-N'-methyl-N-[[1-[3-(trifluoromethyl)phenyl]cyclopentyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide is C/N=C(/NCC1(c2cccc(C(F)(F)F)c2)CCCC1)N1CCC(COCCOC)C1.I.
What is the InChIKey of 3-(2-methoxyethoxymethyl)-N'-methyl-N-[[1-[3-(trifluoromethyl)phenyl]cyclopentyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is VSOTXGCLRRQJJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34F3N3O2.HI/c1-27-21(29-11-8-18(15-29)16-31-13-12-30-2)28-17-22(9-3-4-10-22)19-6-5-7-20(14-19)23(24,25)26;/h5-7,14,18H,3-4,8-13,15-17H2,1-2H3,(H,27,28);1H.
What are the key properties of 3-(2-methoxyethoxymethyl)-N'-methyl-N-[[1-[3-(trifluoromethyl)phenyl]cyclopentyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide?
3-(2-methoxyethoxymethyl)-N'-methyl-N-[[1-[3-(trifluoromethyl)phenyl]cyclopentyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 569.45 g/mol, XLogP of 4.70, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyethoxymethyl)-N'-methyl-N-[[1-[3-(trifluoromethyl)phenyl]cyclopentyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111746502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).