N'-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethyl-3-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide

C22H37IN4O3 — CID 111996048

IUPACN'-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethyl-3-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC(O)c1cc(OC)ccc1OC)N1CCC(CN2CCCC2)C1.I
InChIInChI=1S/C22H36N4O3.HI/c1-4-23-22(26-12-9-17(16-26)15-25-10-5-6-11-25)24-14-20(27)19-13-18(28-2)7-8-21(19)29-3;/h7-8,13,17,20,27H,4-6,9-12,14-16H2,1-3H3,(H,23,24);1H
InChIKeyOXJRLWUAQWMUGF-UHFFFAOYSA-N
MW532.47 g/mol
LogP2.74
Rot. Bonds8

About N'-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethyl-3-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide

N'-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethyl-3-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111996048) has the molecular formula C22H37IN4O3 and a molecular weight of 532.47 g/mol. Its IUPAC name is N'-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethyl-3-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethyl-3-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111996048
Molecular FormulaC22H37IN4O3
Molecular Weight532.47 g/mol
Exact Mass532.19
IUPAC NameN'-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethyl-3-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC(O)c1cc(OC)ccc1OC)N1CCC(CN2CCCC2)C1.I
InChIInChI=1S/C22H36N4O3.HI/c1-4-23-22(26-12-9-17(16-26)15-25-10-5-6-11-25)24-14-20(27)19-13-18(28-2)7-8-21(19)29-3;/h7-8,13,17,20,27H,4-6,9-12,14-16H2,1-3H3,(H,23,24);1H
InChIKeyOXJRLWUAQWMUGF-UHFFFAOYSA-N
XLogP2.74
TPSA69.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.47
LogP ≤ 52.74
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-hydroxy-2-(4-methoxyphenyl)ethyl]-3-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111996050
N-ethyl-N'-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-(piperidin-1-ylmethyl)pyrrolidine-1-carboximidamide
CID 111996315
N'-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-N,2-diethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109486169
ethyl 4-[N'-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111162681
N'-[2-(4-chlorophenyl)-2-hydroxyethyl]-N-ethyl-3-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboximidamide
CID 111995949
N'-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethyl-2-(2-methylphenyl)morpholine-4-carboximidamide;hydroiodide
CID 109480867
N'-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethyl-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
CID 111164932
N'-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethyl-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide
CID 111263568
N-ethyl-N'-[2-[(2-methoxyphenyl)methoxy]ethyl]-3-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 109406145
2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-[1-(2-ethylbutanoyl)piperidin-4-yl]guanidine;hydroiodide
CID 111991118
2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111017499
N-ethyl-N'-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
CID 111526637

Frequently Asked Questions

What is the IUPAC name of N'-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethyl-3-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethyl-3-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide (CID 111996048) is N'-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethyl-3-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethyl-3-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethyl-3-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide is CCN/C(=N\CC(O)c1cc(OC)ccc1OC)N1CCC(CN2CCCC2)C1.I.
What is the InChIKey of N'-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethyl-3-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is OXJRLWUAQWMUGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O3.HI/c1-4-23-22(26-12-9-17(16-26)15-25-10-5-6-11-25)24-14-20(27)19-13-18(28-2)7-8-21(19)29-3;/h7-8,13,17,20,27H,4-6,9-12,14-16H2,1-3H3,(H,23,24);1H.
What are the key properties of N'-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethyl-3-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide?
N'-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethyl-3-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 532.47 g/mol, XLogP of 2.74, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethyl-3-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111996048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).