N'-[2-(1,3-benzodioxol-5-yloxy)ethyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide

C20H30N4O4 — CID 111725927

IUPACN'-[2-(1,3-benzodioxol-5-yloxy)ethyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CCOc1ccc2c(c1)OCO2)N1CCC(N2CCOCC2)C1
InChIInChI=1S/C20H30N4O4/c1-2-21-20(24-7-5-16(14-24)23-8-11-25-12-9-23)22-6-10-26-17-3-4-18-19(13-17)28-15-27-18/h3-4,13,16H,2,5-12,14-15H2,1H3,(H,21,22)
InChIKeyLCZCWRAWVRYTBW-UHFFFAOYSA-N
MW390.48 g/mol
LogP1.17
Rot. Bonds6

About N'-[2-(1,3-benzodioxol-5-yloxy)ethyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide

N'-[2-(1,3-benzodioxol-5-yloxy)ethyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide (PubChem CID 111725927) has the molecular formula C20H30N4O4 and a molecular weight of 390.48 g/mol. Its IUPAC name is N'-[2-(1,3-benzodioxol-5-yloxy)ethyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN'-[2-(1,3-benzodioxol-5-yloxy)ethyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide
PubChem CID111725927
Molecular FormulaC20H30N4O4
Molecular Weight390.48 g/mol
Exact Mass390.23
IUPAC NameN'-[2-(1,3-benzodioxol-5-yloxy)ethyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CCOc1ccc2c(c1)OCO2)N1CCC(N2CCOCC2)C1
InChIInChI=1S/C20H30N4O4/c1-2-21-20(24-7-5-16(14-24)23-8-11-25-12-9-23)22-6-10-26-17-3-4-18-19(13-17)28-15-27-18/h3-4,13,16H,2,5-12,14-15H2,1H3,(H,21,22)
InChIKeyLCZCWRAWVRYTBW-UHFFFAOYSA-N
XLogP1.17
TPSA67.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 51.17
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

N'-[2-(4-bromophenoxy)ethyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111726931
N'-[2-(3-bromophenoxy)ethyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111725884
N'-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111726492
tert-butyl N-[1-[N'-[2-(1,3-benzodioxol-5-yloxy)ethyl]-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111728974
ethyl 1-[N'-[2-(1,3-benzodioxol-5-yloxy)ethyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993234
N'-(2-butoxyethyl)-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111728652
N'-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111727723
N-ethyl-N'-[[4-(2-methoxyethoxy)phenyl]methyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111728751
N'-[2-(1,3-benzodioxol-5-yloxy)ethyl]-N-ethyl-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111219399
N'-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111727352
2-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-(1-cyclopentylpyrrolidin-3-yl)-3-ethylguanidine
CID 111919261
N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111728049

Frequently Asked Questions

What is the IUPAC name of N'-[2-(1,3-benzodioxol-5-yloxy)ethyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide?
The IUPAC name of N'-[2-(1,3-benzodioxol-5-yloxy)ethyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide (CID 111725927) is N'-[2-(1,3-benzodioxol-5-yloxy)ethyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide.
What is the SMILES notation for N'-[2-(1,3-benzodioxol-5-yloxy)ethyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide?
The canonical SMILES for N'-[2-(1,3-benzodioxol-5-yloxy)ethyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide is CCN/C(=N\CCOc1ccc2c(c1)OCO2)N1CCC(N2CCOCC2)C1.
What is the InChIKey of N'-[2-(1,3-benzodioxol-5-yloxy)ethyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide?
The InChIKey is LCZCWRAWVRYTBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O4/c1-2-21-20(24-7-5-16(14-24)23-8-11-25-12-9-23)22-6-10-26-17-3-4-18-19(13-17)28-15-27-18/h3-4,13,16H,2,5-12,14-15H2,1H3,(H,21,22).
What are the key properties of N'-[2-(1,3-benzodioxol-5-yloxy)ethyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide?
N'-[2-(1,3-benzodioxol-5-yloxy)ethyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide has a molecular weight of 390.48 g/mol, XLogP of 1.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(1,3-benzodioxol-5-yloxy)ethyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide is sourced from PubChem (CID 111725927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).