N'-methyl-3-(phenylmethoxymethyl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide

C24H31F3IN3O2 — CID 111526758

IUPACN'-methyl-3-(phenylmethoxymethyl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCc1ccc(COCC(F)(F)F)cc1)N1CCC(COCc2ccccc2)C1.I
InChIInChI=1S/C24H30F3N3O2.HI/c1-28-23(29-13-19-7-9-21(10-8-19)16-32-18-24(25,26)27)30-12-11-22(14-30)17-31-15-20-5-3-2-4-6-20;/h2-10,22H,11-18H2,1H3,(H,28,29);1H
InChIKeyVWIURUVWYWUSCL-UHFFFAOYSA-N
MW577.43 g/mol
LogP5.00
Rot. Bonds9

About N'-methyl-3-(phenylmethoxymethyl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide

N'-methyl-3-(phenylmethoxymethyl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111526758) has the molecular formula C24H31F3IN3O2 and a molecular weight of 577.43 g/mol. Its IUPAC name is N'-methyl-3-(phenylmethoxymethyl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-methyl-3-(phenylmethoxymethyl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111526758
Molecular FormulaC24H31F3IN3O2
Molecular Weight577.43 g/mol
Exact Mass577.14
IUPAC NameN'-methyl-3-(phenylmethoxymethyl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCc1ccc(COCC(F)(F)F)cc1)N1CCC(COCc2ccccc2)C1.I
InChIInChI=1S/C24H30F3N3O2.HI/c1-28-23(29-13-19-7-9-21(10-8-19)16-32-18-24(25,26)27)30-12-11-22(14-30)17-31-15-20-5-3-2-4-6-20;/h2-10,22H,11-18H2,1H3,(H,28,29);1H
InChIKeyVWIURUVWYWUSCL-UHFFFAOYSA-N
XLogP5.00
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.43
LogP ≤ 55.00
H-Bond Donors ≤ 51
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

N-[[4-(ethoxymethyl)phenyl]methyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111526281
N-[(4-methoxyphenyl)methyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
CID 111526725
N-[[4-(dimethylamino)phenyl]methyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111526218
N'-methyl-3-(phenylmethoxymethyl)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111527110
N'-methyl-N-[(4-methylsulfonylphenyl)methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111526538
methyl N-[4-[[[N-methyl-C-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]carbonimidoyl]amino]methyl]phenyl]carbamate;hydroiodide
CID 111525727
N'-methyl-N-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
CID 111526865
N-ethyl-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111525711
N-[[2-(methoxymethyl)phenyl]methyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111525681
N-[(6-chloro-3-pyridinyl)methyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111526770
3-(2-methoxyethoxymethyl)-N'-methyl-N-[(4-phenylmethoxyphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111746104
N-[(4-bromothiophen-2-yl)methyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111525735

Frequently Asked Questions

What is the IUPAC name of N'-methyl-3-(phenylmethoxymethyl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-methyl-3-(phenylmethoxymethyl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide (CID 111526758) is N'-methyl-3-(phenylmethoxymethyl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-methyl-3-(phenylmethoxymethyl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-methyl-3-(phenylmethoxymethyl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide is C/N=C(/NCc1ccc(COCC(F)(F)F)cc1)N1CCC(COCc2ccccc2)C1.I.
What is the InChIKey of N'-methyl-3-(phenylmethoxymethyl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is VWIURUVWYWUSCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F3N3O2.HI/c1-28-23(29-13-19-7-9-21(10-8-19)16-32-18-24(25,26)27)30-12-11-22(14-30)17-31-15-20-5-3-2-4-6-20;/h2-10,22H,11-18H2,1H3,(H,28,29);1H.
What are the key properties of N'-methyl-3-(phenylmethoxymethyl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide?
N'-methyl-3-(phenylmethoxymethyl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 577.43 g/mol, XLogP of 5.00, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-3-(phenylmethoxymethyl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111526758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).