N'-[(2-ethoxyphenyl)methyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide

C20H33N3O3 — CID 111747356

IUPACN'-[(2-ethoxyphenyl)methyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\Cc1ccccc1OCC)N1CCC(COCCOC)C1
InChIInChI=1S/C20H33N3O3/c1-4-21-20(22-14-18-8-6-7-9-19(18)26-5-2)23-11-10-17(15-23)16-25-13-12-24-3/h6-9,17H,4-5,10-16H2,1-3H3,(H,21,22)
InChIKeyDJRGODCBRZUBIG-UHFFFAOYSA-N
MW363.50 g/mol
LogP2.54
Rot. Bonds10

About N'-[(2-ethoxyphenyl)methyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide

N'-[(2-ethoxyphenyl)methyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide (PubChem CID 111747356) has the molecular formula C20H33N3O3 and a molecular weight of 363.50 g/mol. Its IUPAC name is N'-[(2-ethoxyphenyl)methyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN'-[(2-ethoxyphenyl)methyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide
PubChem CID111747356
Molecular FormulaC20H33N3O3
Molecular Weight363.50 g/mol
Exact Mass363.25
IUPAC NameN'-[(2-ethoxyphenyl)methyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\Cc1ccccc1OCC)N1CCC(COCCOC)C1
InChIInChI=1S/C20H33N3O3/c1-4-21-20(22-14-18-8-6-7-9-19(18)26-5-2)23-11-10-17(15-23)16-25-13-12-24-3/h6-9,17H,4-5,10-16H2,1-3H3,(H,21,22)
InChIKeyDJRGODCBRZUBIG-UHFFFAOYSA-N
XLogP2.54
TPSA55.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.50
LogP ≤ 52.54
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'}

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Related Compounds

N'-[(2,3-dimethoxyphenyl)methyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111746112
N-ethyl-3-(2-methoxyethoxymethyl)-N'-[[2-(piperidin-1-ylmethyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111747383
N-ethyl-3-(methoxymethyl)-N'-[[2-(3-methylbutoxy)phenyl]methyl]pyrrolidine-1-carboximidamide
CID 111735737
N-ethyl-3-(2-methoxyethoxymethyl)-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]pyrrolidine-1-carboximidamide
CID 111747404
N-ethyl-3-(2-methoxyethoxymethyl)-N'-[(2,3,4-trimethoxyphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111746722
N-ethyl-3-(2-methoxyethoxymethyl)-N'-[[4-(methoxymethyl)phenyl]methyl]pyrrolidine-1-carboximidamide
CID 111747885
N-ethyl-3-(methoxymethyl)-N'-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111735176
N'-[[2-(ethoxymethyl)phenyl]methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide
CID 111737297
N'-[(2,4-dimethylphenyl)methyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111748587
N-ethyl-3-(2-methoxyethoxymethyl)-N'-(thiophen-3-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111748272
N-ethyl-3-(2-methoxyethoxymethyl)-N'-[[3-(methoxymethyl)phenyl]methyl]pyrrolidine-1-carboximidamide
CID 111745845
N-ethyl-3-(2-methoxyethoxymethyl)-N'-(2-phenylethyl)pyrrolidine-1-carboximidamide
CID 111746227

Frequently Asked Questions

What is the IUPAC name of N'-[(2-ethoxyphenyl)methyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide?
The IUPAC name of N'-[(2-ethoxyphenyl)methyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide (CID 111747356) is N'-[(2-ethoxyphenyl)methyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide.
What is the SMILES notation for N'-[(2-ethoxyphenyl)methyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide?
The canonical SMILES for N'-[(2-ethoxyphenyl)methyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide is CCN/C(=N\Cc1ccccc1OCC)N1CCC(COCCOC)C1.
What is the InChIKey of N'-[(2-ethoxyphenyl)methyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide?
The InChIKey is DJRGODCBRZUBIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O3/c1-4-21-20(22-14-18-8-6-7-9-19(18)26-5-2)23-11-10-17(15-23)16-25-13-12-24-3/h6-9,17H,4-5,10-16H2,1-3H3,(H,21,22).
What are the key properties of N'-[(2-ethoxyphenyl)methyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide?
N'-[(2-ethoxyphenyl)methyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide has a molecular weight of 363.50 g/mol, XLogP of 2.54, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2-ethoxyphenyl)methyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide is sourced from PubChem (CID 111747356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).