(3R)-N-ethyl-3-hydroxy-N'-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]pyrrolidine-1-carboximidamide;hydroiodide

C20H33IN4O3 — CID 111550765

IUPAC(3R)-N-ethyl-3-hydroxy-N'-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC(c1ccc(OC)cc1)N1CCOCC1)N1CC[C@@H](O)C1.I
InChIInChI=1S/C20H32N4O3.HI/c1-3-21-20(24-9-8-17(25)15-24)22-14-19(23-10-12-27-13-11-23)16-4-6-18(26-2)7-5-16;/h4-7,17,19,25H,3,8-15H2,1-2H3,(H,21,22);1H/t17-,19?;/m1./s1
InChIKeyYGIIKZFTSQFCOM-OWXCZVATSA-N
MW504.41 g/mol
LogP1.72
Rot. Bonds6

About (3R)-N-ethyl-3-hydroxy-N'-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]pyrrolidine-1-carboximidamide;hydroiodide

(3R)-N-ethyl-3-hydroxy-N'-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111550765) has the molecular formula C20H33IN4O3 and a molecular weight of 504.41 g/mol. Its IUPAC name is (3R)-N-ethyl-3-hydroxy-N'-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name(3R)-N-ethyl-3-hydroxy-N'-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111550765
Molecular FormulaC20H33IN4O3
Molecular Weight504.41 g/mol
Exact Mass504.16
IUPAC Name(3R)-N-ethyl-3-hydroxy-N'-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC(c1ccc(OC)cc1)N1CCOCC1)N1CC[C@@H](O)C1.I
InChIInChI=1S/C20H32N4O3.HI/c1-3-21-20(24-9-8-17(25)15-24)22-14-19(23-10-12-27-13-11-23)16-4-6-18(26-2)7-5-16;/h4-7,17,19,25H,3,8-15H2,1-2H3,(H,21,22);1H/t17-,19?;/m1./s1
InChIKeyYGIIKZFTSQFCOM-OWXCZVATSA-N
XLogP1.72
TPSA69.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.41
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-ethyl-N'-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]pyrrolidine-1-carboximidamide
CID 110956160
N-ethyl-N'-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111728037
1,3-diethyl-2-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]guanidine
CID 102555662
methyl 1-[N-ethyl-N'-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111253176
N-ethyl-N'-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111728707
4-ethoxy-N-ethyl-N'-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]piperidine-1-carboximidamide;hydroiodide
CID 111959716
1-(2-cyclopropylethyl)-3-ethyl-2-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 111604770
1-(2-cyclopropylethyl)-3-ethyl-2-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]guanidine
CID 111604771
(3R)-N-ethyl-3-hydroxy-N'-[2-(4-methoxyphenyl)-2-methylpropyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111551235
(3R)-N-ethyl-3-hydroxy-N'-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]pyrrolidine-1-carboximidamide
CID 111550656
N-ethyl-N'-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111742825
(3R)-N-ethyl-3-hydroxy-N'-[2-(4-methoxyphenyl)-2-methylpropyl]pyrrolidine-1-carboximidamide
CID 111551236

Frequently Asked Questions

What is the IUPAC name of (3R)-N-ethyl-3-hydroxy-N'-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of (3R)-N-ethyl-3-hydroxy-N'-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]pyrrolidine-1-carboximidamide;hydroiodide (CID 111550765) is (3R)-N-ethyl-3-hydroxy-N'-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for (3R)-N-ethyl-3-hydroxy-N'-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for (3R)-N-ethyl-3-hydroxy-N'-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]pyrrolidine-1-carboximidamide;hydroiodide is CCN/C(=N\CC(c1ccc(OC)cc1)N1CCOCC1)N1CC[C@@H](O)C1.I.
What is the InChIKey of (3R)-N-ethyl-3-hydroxy-N'-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is YGIIKZFTSQFCOM-OWXCZVATSA-N. The full InChI is InChI=1S/C20H32N4O3.HI/c1-3-21-20(24-9-8-17(25)15-24)22-14-19(23-10-12-27-13-11-23)16-4-6-18(26-2)7-5-16;/h4-7,17,19,25H,3,8-15H2,1-2H3,(H,21,22);1H/t17-,19?;/m1./s1.
What are the key properties of (3R)-N-ethyl-3-hydroxy-N'-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]pyrrolidine-1-carboximidamide;hydroiodide?
(3R)-N-ethyl-3-hydroxy-N'-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 504.41 g/mol, XLogP of 1.72, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-ethyl-3-hydroxy-N'-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111550765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).