N-(4-ethoxybutyl)-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide

C20H34IN3O2 — CID 111525695

IUPACN-(4-ethoxybutyl)-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCOCCCCN/C(=N\C)N1CCC(COCc2ccccc2)C1.I
InChIInChI=1S/C20H33N3O2.HI/c1-3-24-14-8-7-12-22-20(21-2)23-13-11-19(15-23)17-25-16-18-9-5-4-6-10-18;/h4-6,9-10,19H,3,7-8,11-17H2,1-2H3,(H,21,22);1H
InChIKeyUQVCTAZKMYQLJM-UHFFFAOYSA-N
MW475.42 g/mol
LogP3.54
Rot. Bonds10

About N-(4-ethoxybutyl)-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide

N-(4-ethoxybutyl)-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111525695) has the molecular formula C20H34IN3O2 and a molecular weight of 475.42 g/mol. Its IUPAC name is N-(4-ethoxybutyl)-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-(4-ethoxybutyl)-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111525695
Molecular FormulaC20H34IN3O2
Molecular Weight475.42 g/mol
Exact Mass475.17
IUPAC NameN-(4-ethoxybutyl)-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCOCCCCN/C(=N\C)N1CCC(COCc2ccccc2)C1.I
InChIInChI=1S/C20H33N3O2.HI/c1-3-24-14-8-7-12-22-20(21-2)23-13-11-19(15-23)17-25-16-18-9-5-4-6-10-18;/h4-6,9-10,19H,3,7-8,11-17H2,1-2H3,(H,21,22);1H
InChIKeyUQVCTAZKMYQLJM-UHFFFAOYSA-N
XLogP3.54
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.42
LogP ≤ 53.54
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

N-(3-ethoxypropyl)-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111526037
3-(2-methoxyethoxymethyl)-N'-methyl-N-(4-phenylmethoxybutyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111748026
N-(2-methoxyethyl)-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
CID 111526973
N-ethyl-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111525711
N-[[4-(ethoxymethyl)phenyl]methyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111526281
N'-methyl-3-(phenylmethoxymethyl)-N-(4-pyrrolidin-1-ylbutyl)pyrrolidine-1-carboximidamide
CID 111526016
N-[3-[benzyl(methyl)amino]propyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111527506
2-[[(3-ethoxypropylamino)-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111525601
3-(2-methoxyethoxymethyl)-N'-methyl-N-[4-(2-phenylethoxy)butyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111745506
N-[2-[2-methoxyethyl(methyl)amino]ethyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111526135
N-(2-ethylbutyl)-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111985276
N-[3-(benzenesulfonyl)propyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
CID 111526120

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxybutyl)-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-(4-ethoxybutyl)-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide (CID 111525695) is N-(4-ethoxybutyl)-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-(4-ethoxybutyl)-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-(4-ethoxybutyl)-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide is CCOCCCCN/C(=N\C)N1CCC(COCc2ccccc2)C1.I.
What is the InChIKey of N-(4-ethoxybutyl)-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is UQVCTAZKMYQLJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O2.HI/c1-3-24-14-8-7-12-22-20(21-2)23-13-11-19(15-23)17-25-16-18-9-5-4-6-10-18;/h4-6,9-10,19H,3,7-8,11-17H2,1-2H3,(H,21,22);1H.
What are the key properties of N-(4-ethoxybutyl)-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide?
N-(4-ethoxybutyl)-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 475.42 g/mol, XLogP of 3.54, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxybutyl)-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111525695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).