3-(2-methoxyethoxymethyl)-N'-methyl-N-[4-(2-phenylethoxy)butyl]pyrrolidine-1-carboximidamide;hydroiodide

C22H38IN3O3 — CID 111745506

IUPAC3-(2-methoxyethoxymethyl)-N'-methyl-N-[4-(2-phenylethoxy)butyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCCCOCCc1ccccc1)N1CCC(COCCOC)C1.I
InChIInChI=1S/C22H37N3O3.HI/c1-23-22(25-13-10-21(18-25)19-28-17-16-26-2)24-12-6-7-14-27-15-11-20-8-4-3-5-9-20;/h3-5,8-9,21H,6-7,10-19H2,1-2H3,(H,23,24);1H
InChIKeyJRXYLYAOLXGWHJ-UHFFFAOYSA-N
MW519.47 g/mol
LogP3.20
Rot. Bonds13

About 3-(2-methoxyethoxymethyl)-N'-methyl-N-[4-(2-phenylethoxy)butyl]pyrrolidine-1-carboximidamide;hydroiodide

3-(2-methoxyethoxymethyl)-N'-methyl-N-[4-(2-phenylethoxy)butyl]pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111745506) has the molecular formula C22H38IN3O3 and a molecular weight of 519.47 g/mol. Its IUPAC name is 3-(2-methoxyethoxymethyl)-N'-methyl-N-[4-(2-phenylethoxy)butyl]pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name3-(2-methoxyethoxymethyl)-N'-methyl-N-[4-(2-phenylethoxy)butyl]pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111745506
Molecular FormulaC22H38IN3O3
Molecular Weight519.47 g/mol
Exact Mass519.20
IUPAC Name3-(2-methoxyethoxymethyl)-N'-methyl-N-[4-(2-phenylethoxy)butyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCCCOCCc1ccccc1)N1CCC(COCCOC)C1.I
InChIInChI=1S/C22H37N3O3.HI/c1-23-22(25-13-10-21(18-25)19-28-17-16-26-2)24-12-6-7-14-27-15-11-20-8-4-3-5-9-20;/h3-5,8-9,21H,6-7,10-19H2,1-2H3,(H,23,24);1H
InChIKeyJRXYLYAOLXGWHJ-UHFFFAOYSA-N
XLogP3.20
TPSA55.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.47
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(4-phenylmethoxybutyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111748026
N-[4-(2-methoxyethoxy)butyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111745993
3-benzyl-N-[3-(2-methoxyethoxy)propyl]-N'-methylpyrrolidine-1-carboximidamide
CID 111725147
3-(2-methoxyethoxymethyl)-N-[3-(2-methoxyethoxy)propyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111747201
3-(2-methoxyethoxymethyl)-N'-methyl-N-[2-(4-phenylmethoxyphenyl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111745472
N-(4-ethoxybutyl)-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111525695
N-[3-(4-chlorophenyl)propyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111748015
N-(2-methoxyethyl)-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
CID 111526973
N',3,5-trimethyl-N-[4-(2-phenylethoxy)butyl]piperidine-1-carboximidamide
CID 111153799
N-(3-ethoxypropyl)-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111526037
3-(2-methoxyethoxymethyl)-N'-methyl-N-[4-(2-oxo-1-pyridinyl)butyl]pyrrolidine-1-carboximidamide
CID 111746499
N-[2-(2-chlorophenyl)ethyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111748308

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyethoxymethyl)-N'-methyl-N-[4-(2-phenylethoxy)butyl]pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of 3-(2-methoxyethoxymethyl)-N'-methyl-N-[4-(2-phenylethoxy)butyl]pyrrolidine-1-carboximidamide;hydroiodide (CID 111745506) is 3-(2-methoxyethoxymethyl)-N'-methyl-N-[4-(2-phenylethoxy)butyl]pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 3-(2-methoxyethoxymethyl)-N'-methyl-N-[4-(2-phenylethoxy)butyl]pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for 3-(2-methoxyethoxymethyl)-N'-methyl-N-[4-(2-phenylethoxy)butyl]pyrrolidine-1-carboximidamide;hydroiodide is C/N=C(\NCCCCOCCc1ccccc1)N1CCC(COCCOC)C1.I.
What is the InChIKey of 3-(2-methoxyethoxymethyl)-N'-methyl-N-[4-(2-phenylethoxy)butyl]pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is JRXYLYAOLXGWHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N3O3.HI/c1-23-22(25-13-10-21(18-25)19-28-17-16-26-2)24-12-6-7-14-27-15-11-20-8-4-3-5-9-20;/h3-5,8-9,21H,6-7,10-19H2,1-2H3,(H,23,24);1H.
What are the key properties of 3-(2-methoxyethoxymethyl)-N'-methyl-N-[4-(2-phenylethoxy)butyl]pyrrolidine-1-carboximidamide;hydroiodide?
3-(2-methoxyethoxymethyl)-N'-methyl-N-[4-(2-phenylethoxy)butyl]pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 519.47 g/mol, XLogP of 3.20, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyethoxymethyl)-N'-methyl-N-[4-(2-phenylethoxy)butyl]pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111745506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).