N'-[2-(2,5-dimethoxyphenyl)ethyl]-N-ethyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide

C25H36IN3O3 — CID 111526377

IUPACN'-[2-(2,5-dimethoxyphenyl)ethyl]-N-ethyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCc1cc(OC)ccc1OC)N1CCC(COCc2ccccc2)C1.I
InChIInChI=1S/C25H35N3O3.HI/c1-4-26-25(27-14-12-22-16-23(29-2)10-11-24(22)30-3)28-15-13-21(17-28)19-31-18-20-8-6-5-7-9-20;/h5-11,16,21H,4,12-15,17-19H2,1-3H3,(H,26,27);1H
InChIKeyDDFFXDFMDUICAR-UHFFFAOYSA-N
MW553.49 g/mol
LogP4.37
Rot. Bonds10

About N'-[2-(2,5-dimethoxyphenyl)ethyl]-N-ethyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide

N'-[2-(2,5-dimethoxyphenyl)ethyl]-N-ethyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111526377) has the molecular formula C25H36IN3O3 and a molecular weight of 553.49 g/mol. Its IUPAC name is N'-[2-(2,5-dimethoxyphenyl)ethyl]-N-ethyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[2-(2,5-dimethoxyphenyl)ethyl]-N-ethyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111526377
Molecular FormulaC25H36IN3O3
Molecular Weight553.49 g/mol
Exact Mass553.18
IUPAC NameN'-[2-(2,5-dimethoxyphenyl)ethyl]-N-ethyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCc1cc(OC)ccc1OC)N1CCC(COCc2ccccc2)C1.I
InChIInChI=1S/C25H35N3O3.HI/c1-4-26-25(27-14-12-22-16-23(29-2)10-11-24(22)30-3)28-15-13-21(17-28)19-31-18-20-8-6-5-7-9-20;/h5-11,16,21H,4,12-15,17-19H2,1-3H3,(H,26,27);1H
InChIKeyDDFFXDFMDUICAR-UHFFFAOYSA-N
XLogP4.37
TPSA55.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.49
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-ethyl-3-(phenylmethoxymethyl)-N'-[(2,4,6-trimethoxyphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111527344
N'-[3-(dimethylamino)propyl]-N-ethyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
CID 111526979
N-ethyl-N'-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111527130
N'-[2-(2,5-dimethoxyphenyl)ethyl]-N-ethyl-4-methylpiperidine-1-carboximidamide
CID 111210107
N-ethyl-N'-[2-(2-methoxyethoxy)ethyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111526110
N-ethyl-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111525711
N'-(3,3-dimethylbutyl)-N-ethyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
CID 111526647
N-ethyl-3-(methoxymethyl)-N'-[2-(2-methoxyphenyl)ethyl]pyrrolidine-1-carboximidamide
CID 111737547
N-ethyl-3-(phenylmethoxymethyl)-N'-(3,3,3-trifluoropropyl)pyrrolidine-1-carboximidamide
CID 111985283
N-ethyl-N'-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
CID 111526637
3-benzyl-N-ethyl-N'-[2-(2,3,4-trimethoxyphenyl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111725696
3-[[ethylamino-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111526652

Frequently Asked Questions

What is the IUPAC name of N'-[2-(2,5-dimethoxyphenyl)ethyl]-N-ethyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-[2-(2,5-dimethoxyphenyl)ethyl]-N-ethyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide (CID 111526377) is N'-[2-(2,5-dimethoxyphenyl)ethyl]-N-ethyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[2-(2,5-dimethoxyphenyl)ethyl]-N-ethyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-[2-(2,5-dimethoxyphenyl)ethyl]-N-ethyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide is CCN/C(=N\CCc1cc(OC)ccc1OC)N1CCC(COCc2ccccc2)C1.I.
What is the InChIKey of N'-[2-(2,5-dimethoxyphenyl)ethyl]-N-ethyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is DDFFXDFMDUICAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O3.HI/c1-4-26-25(27-14-12-22-16-23(29-2)10-11-24(22)30-3)28-15-13-21(17-28)19-31-18-20-8-6-5-7-9-20;/h5-11,16,21H,4,12-15,17-19H2,1-3H3,(H,26,27);1H.
What are the key properties of N'-[2-(2,5-dimethoxyphenyl)ethyl]-N-ethyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide?
N'-[2-(2,5-dimethoxyphenyl)ethyl]-N-ethyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 553.49 g/mol, XLogP of 4.37, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(2,5-dimethoxyphenyl)ethyl]-N-ethyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111526377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).