3-(2-methoxyethoxymethyl)-N'-methyl-N-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]pyrrolidine-1-carboximidamide

C21H36N4O4 — CID 111747967

IUPAC3-(2-methoxyethoxymethyl)-N'-methyl-N-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]pyrrolidine-1-carboximidamide
SMILESC/N=C(/NCC(c1ccc(C)o1)N1CCOCC1)N1CCC(COCCOC)C1
InChIInChI=1S/C21H36N4O4/c1-17-4-5-20(29-17)19(24-8-10-27-11-9-24)14-23-21(22-2)25-7-6-18(15-25)16-28-13-12-26-3/h4-5,18-19H,6-16H2,1-3H3,(H,22,23)
InChIKeyKISBEXITTOWEFJ-UHFFFAOYSA-N
MW408.54 g/mol
LogP1.52
Rot. Bonds9

About 3-(2-methoxyethoxymethyl)-N'-methyl-N-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]pyrrolidine-1-carboximidamide

3-(2-methoxyethoxymethyl)-N'-methyl-N-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]pyrrolidine-1-carboximidamide (PubChem CID 111747967) has the molecular formula C21H36N4O4 and a molecular weight of 408.54 g/mol. Its IUPAC name is 3-(2-methoxyethoxymethyl)-N'-methyl-N-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]pyrrolidine-1-carboximidamide.

Molecular Properties

Compound Name3-(2-methoxyethoxymethyl)-N'-methyl-N-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]pyrrolidine-1-carboximidamide
PubChem CID111747967
Molecular FormulaC21H36N4O4
Molecular Weight408.54 g/mol
Exact Mass408.27
IUPAC Name3-(2-methoxyethoxymethyl)-N'-methyl-N-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]pyrrolidine-1-carboximidamide
SMILESC/N=C(/NCC(c1ccc(C)o1)N1CCOCC1)N1CCC(COCCOC)C1
InChIInChI=1S/C21H36N4O4/c1-17-4-5-20(29-17)19(24-8-10-27-11-9-24)14-23-21(22-2)25-7-6-18(15-25)16-28-13-12-26-3/h4-5,18-19H,6-16H2,1-3H3,(H,22,23)
InChIKeyKISBEXITTOWEFJ-UHFFFAOYSA-N
XLogP1.52
TPSA71.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

3-(2-methoxyethoxymethyl)-N'-methyl-N-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111745544
N-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111746511
N-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111746888
N'-methyl-N-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111728179
N',3-dimethyl-N-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]piperidine-1-carboximidamide
CID 111143802
4-ethoxy-N'-methyl-N-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]piperidine-1-carboximidamide
CID 111958663
N'-methyl-N-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
CID 111724076
N'-methyl-N-(2-morpholin-4-yl-2-phenylethyl)-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111526019
N'-methyl-N-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109447826
2-(cyclopropylmethylamino)-N-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]acetamide;dihydrochloride
CID 119837781
N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111746820
N-[(5-ethylthiophen-2-yl)methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111748019

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyethoxymethyl)-N'-methyl-N-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]pyrrolidine-1-carboximidamide?
The IUPAC name of 3-(2-methoxyethoxymethyl)-N'-methyl-N-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]pyrrolidine-1-carboximidamide (CID 111747967) is 3-(2-methoxyethoxymethyl)-N'-methyl-N-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]pyrrolidine-1-carboximidamide.
What is the SMILES notation for 3-(2-methoxyethoxymethyl)-N'-methyl-N-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]pyrrolidine-1-carboximidamide?
The canonical SMILES for 3-(2-methoxyethoxymethyl)-N'-methyl-N-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]pyrrolidine-1-carboximidamide is C/N=C(/NCC(c1ccc(C)o1)N1CCOCC1)N1CCC(COCCOC)C1.
What is the InChIKey of 3-(2-methoxyethoxymethyl)-N'-methyl-N-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]pyrrolidine-1-carboximidamide?
The InChIKey is KISBEXITTOWEFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O4/c1-17-4-5-20(29-17)19(24-8-10-27-11-9-24)14-23-21(22-2)25-7-6-18(15-25)16-28-13-12-26-3/h4-5,18-19H,6-16H2,1-3H3,(H,22,23).
What are the key properties of 3-(2-methoxyethoxymethyl)-N'-methyl-N-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]pyrrolidine-1-carboximidamide?
3-(2-methoxyethoxymethyl)-N'-methyl-N-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]pyrrolidine-1-carboximidamide has a molecular weight of 408.54 g/mol, XLogP of 1.52, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyethoxymethyl)-N'-methyl-N-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]pyrrolidine-1-carboximidamide is sourced from PubChem (CID 111747967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).