N-ethyl-3-(phenylmethoxymethyl)-N'-[(2,4,6-trimethoxyphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide

C25H36IN3O4 — CID 111527344

IUPACN-ethyl-3-(phenylmethoxymethyl)-N'-[(2,4,6-trimethoxyphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1c(OC)cc(OC)cc1OC)N1CCC(COCc2ccccc2)C1.I
InChIInChI=1S/C25H35N3O4.HI/c1-5-26-25(27-15-22-23(30-3)13-21(29-2)14-24(22)31-4)28-12-11-20(16-28)18-32-17-19-9-7-6-8-10-19;/h6-10,13-14,20H,5,11-12,15-18H2,1-4H3,(H,26,27);1H
InChIKeyGDQODOCTUALHIY-UHFFFAOYSA-N
MW569.48 g/mol
LogP4.33
Rot. Bonds10

About N-ethyl-3-(phenylmethoxymethyl)-N'-[(2,4,6-trimethoxyphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide

N-ethyl-3-(phenylmethoxymethyl)-N'-[(2,4,6-trimethoxyphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111527344) has the molecular formula C25H36IN3O4 and a molecular weight of 569.48 g/mol. Its IUPAC name is N-ethyl-3-(phenylmethoxymethyl)-N'-[(2,4,6-trimethoxyphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-3-(phenylmethoxymethyl)-N'-[(2,4,6-trimethoxyphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111527344
Molecular FormulaC25H36IN3O4
Molecular Weight569.48 g/mol
Exact Mass569.18
IUPAC NameN-ethyl-3-(phenylmethoxymethyl)-N'-[(2,4,6-trimethoxyphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1c(OC)cc(OC)cc1OC)N1CCC(COCc2ccccc2)C1.I
InChIInChI=1S/C25H35N3O4.HI/c1-5-26-25(27-15-22-23(30-3)13-21(29-2)14-24(22)31-4)28-12-11-20(16-28)18-32-17-19-9-7-6-8-10-19;/h6-10,13-14,20H,5,11-12,15-18H2,1-4H3,(H,26,27);1H
InChIKeyGDQODOCTUALHIY-UHFFFAOYSA-N
XLogP4.33
TPSA64.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.48
LogP ≤ 54.33
H-Bond Donors ≤ 51
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

N'-[2-(2,5-dimethoxyphenyl)ethyl]-N-ethyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111526377
N-ethyl-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111525711
N-ethyl-N'-[(2-methoxy-4-pyridinyl)methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
CID 111527279
N-ethyl-N'-[(2-methoxy-3-pyridinyl)methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111527064
N'-[3-(dimethylamino)propyl]-N-ethyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
CID 111526979
N-ethyl-N'-(2-ethyl-2-hydroxybutyl)-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111527416
N-ethyl-N'-[(6-methyl-2-pyridinyl)methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111526031
N-ethyl-N'-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
CID 111526637
N-ethyl-N'-[2-(2-methoxyethoxy)ethyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111526110
N'-(3,3-dimethylbutyl)-N-ethyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
CID 111526647
N-ethyl-3-(phenylmethoxymethyl)-N'-[(5-phenyl-1,2-oxazol-3-yl)methyl]pyrrolidine-1-carboximidamide
CID 111525796
N-ethyl-N'-[[4-(methylsulfamoyl)phenyl]methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111527054

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-(phenylmethoxymethyl)-N'-[(2,4,6-trimethoxyphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-3-(phenylmethoxymethyl)-N'-[(2,4,6-trimethoxyphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide (CID 111527344) is N-ethyl-3-(phenylmethoxymethyl)-N'-[(2,4,6-trimethoxyphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-3-(phenylmethoxymethyl)-N'-[(2,4,6-trimethoxyphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-3-(phenylmethoxymethyl)-N'-[(2,4,6-trimethoxyphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide is CCN/C(=N\Cc1c(OC)cc(OC)cc1OC)N1CCC(COCc2ccccc2)C1.I.
What is the InChIKey of N-ethyl-3-(phenylmethoxymethyl)-N'-[(2,4,6-trimethoxyphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is GDQODOCTUALHIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O4.HI/c1-5-26-25(27-15-22-23(30-3)13-21(29-2)14-24(22)31-4)28-12-11-20(16-28)18-32-17-19-9-7-6-8-10-19;/h6-10,13-14,20H,5,11-12,15-18H2,1-4H3,(H,26,27);1H.
What are the key properties of N-ethyl-3-(phenylmethoxymethyl)-N'-[(2,4,6-trimethoxyphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide?
N-ethyl-3-(phenylmethoxymethyl)-N'-[(2,4,6-trimethoxyphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 569.48 g/mol, XLogP of 4.33, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-(phenylmethoxymethyl)-N'-[(2,4,6-trimethoxyphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111527344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).