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

C22H36N4O2 — CID 111747036

IUPACN-ethyl-3-(2-methoxyethoxymethyl)-N'-[(1-phenylpyrrolidin-3-yl)methyl]pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CC1CCN(c2ccccc2)C1)N1CCC(COCCOC)C1
InChIInChI=1S/C22H36N4O2/c1-3-23-22(26-12-10-20(17-26)18-28-14-13-27-2)24-15-19-9-11-25(16-19)21-7-5-4-6-8-21/h4-8,19-20H,3,9-18H2,1-2H3,(H,23,24)
InChIKeyHERQWEKBASXLKK-UHFFFAOYSA-N
MW388.56 g/mol
LogP2.46
Rot. Bonds9

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

N-ethyl-3-(2-methoxyethoxymethyl)-N'-[(1-phenylpyrrolidin-3-yl)methyl]pyrrolidine-1-carboximidamide (PubChem CID 111747036) has the molecular formula C22H36N4O2 and a molecular weight of 388.56 g/mol. Its IUPAC name is N-ethyl-3-(2-methoxyethoxymethyl)-N'-[(1-phenylpyrrolidin-3-yl)methyl]pyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-3-(2-methoxyethoxymethyl)-N'-[(1-phenylpyrrolidin-3-yl)methyl]pyrrolidine-1-carboximidamide
PubChem CID111747036
Molecular FormulaC22H36N4O2
Molecular Weight388.56 g/mol
Exact Mass388.28
IUPAC NameN-ethyl-3-(2-methoxyethoxymethyl)-N'-[(1-phenylpyrrolidin-3-yl)methyl]pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CC1CCN(c2ccccc2)C1)N1CCC(COCCOC)C1
InChIInChI=1S/C22H36N4O2/c1-3-23-22(26-12-10-20(17-26)18-28-14-13-27-2)24-15-19-9-11-25(16-19)21-7-5-4-6-8-21/h4-8,19-20H,3,9-18H2,1-2H3,(H,23,24)
InChIKeyHERQWEKBASXLKK-UHFFFAOYSA-N
XLogP2.46
TPSA49.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.56
LogP ≤ 52.46
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-ethyl-3-(2-methoxyethoxymethyl)-N'-[2-(4-phenylpiperazin-1-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111746252
N-ethyl-3-(2-methoxyethoxymethyl)-N'-(2-phenylethyl)pyrrolidine-1-carboximidamide
CID 111746227
N'-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111747371
N-ethyl-3-(2-methoxyethoxymethyl)-N'-[(1-phenylcyclopropyl)methyl]pyrrolidine-1-carboximidamide
CID 111746992
N-ethyl-N'-[2-(2-methoxyethoxy)ethyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111526110
ethyl 4-[N-ethyl-N'-[(1-phenylpyrrolidin-3-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111164230
N-ethyl-N'-[(1-phenylpyrrolidin-3-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109443102
N-ethyl-3-(2-methoxyethoxymethyl)-N'-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]pyrrolidine-1-carboximidamide
CID 111747494
N-ethyl-3-(2-methoxyethoxymethyl)-N'-[[4-(methoxymethyl)phenyl]methyl]pyrrolidine-1-carboximidamide
CID 111747885
N-ethyl-3-(2-methoxyethoxymethyl)-N'-[2-(N-methylanilino)propyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111745834
N,2-diethyl-N'-[(1-phenylpyrrolidin-3-yl)methyl]thiomorpholine-4-carboximidamide
CID 109485896
3-benzyl-N-ethyl-N'-[2-(2-methoxyethoxy)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111725422

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-(2-methoxyethoxymethyl)-N'-[(1-phenylpyrrolidin-3-yl)methyl]pyrrolidine-1-carboximidamide?
The IUPAC name of N-ethyl-3-(2-methoxyethoxymethyl)-N'-[(1-phenylpyrrolidin-3-yl)methyl]pyrrolidine-1-carboximidamide (CID 111747036) is N-ethyl-3-(2-methoxyethoxymethyl)-N'-[(1-phenylpyrrolidin-3-yl)methyl]pyrrolidine-1-carboximidamide.
What is the SMILES notation for N-ethyl-3-(2-methoxyethoxymethyl)-N'-[(1-phenylpyrrolidin-3-yl)methyl]pyrrolidine-1-carboximidamide?
The canonical SMILES for N-ethyl-3-(2-methoxyethoxymethyl)-N'-[(1-phenylpyrrolidin-3-yl)methyl]pyrrolidine-1-carboximidamide is CCN/C(=N\CC1CCN(c2ccccc2)C1)N1CCC(COCCOC)C1.
What is the InChIKey of N-ethyl-3-(2-methoxyethoxymethyl)-N'-[(1-phenylpyrrolidin-3-yl)methyl]pyrrolidine-1-carboximidamide?
The InChIKey is HERQWEKBASXLKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O2/c1-3-23-22(26-12-10-20(17-26)18-28-14-13-27-2)24-15-19-9-11-25(16-19)21-7-5-4-6-8-21/h4-8,19-20H,3,9-18H2,1-2H3,(H,23,24).
What are the key properties of N-ethyl-3-(2-methoxyethoxymethyl)-N'-[(1-phenylpyrrolidin-3-yl)methyl]pyrrolidine-1-carboximidamide?
N-ethyl-3-(2-methoxyethoxymethyl)-N'-[(1-phenylpyrrolidin-3-yl)methyl]pyrrolidine-1-carboximidamide has a molecular weight of 388.56 g/mol, XLogP of 2.46, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-(2-methoxyethoxymethyl)-N'-[(1-phenylpyrrolidin-3-yl)methyl]pyrrolidine-1-carboximidamide is sourced from PubChem (CID 111747036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).