N-ethyl-N'-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide

C21H35IN4O2 — CID 111996050

IUPACN-ethyl-N'-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC(O)c1ccc(OC)cc1)N1CCC(CN2CCCC2)C1.I
InChIInChI=1S/C21H34N4O2.HI/c1-3-22-21(23-14-20(26)18-6-8-19(27-2)9-7-18)25-13-10-17(16-25)15-24-11-4-5-12-24;/h6-9,17,20,26H,3-5,10-16H2,1-2H3,(H,22,23);1H
InChIKeyVQZXGCRJKTWKKA-UHFFFAOYSA-N
MW502.44 g/mol
LogP2.73
Rot. Bonds7

About N-ethyl-N'-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide

N-ethyl-N'-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111996050) has the molecular formula C21H35IN4O2 and a molecular weight of 502.44 g/mol. Its IUPAC name is N-ethyl-N'-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-N'-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111996050
Molecular FormulaC21H35IN4O2
Molecular Weight502.44 g/mol
Exact Mass502.18
IUPAC NameN-ethyl-N'-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC(O)c1ccc(OC)cc1)N1CCC(CN2CCCC2)C1.I
InChIInChI=1S/C21H34N4O2.HI/c1-3-22-21(23-14-20(26)18-6-8-19(27-2)9-7-18)25-13-10-17(16-25)15-24-11-4-5-12-24;/h6-9,17,20,26H,3-5,10-16H2,1-2H3,(H,22,23);1H
InChIKeyVQZXGCRJKTWKKA-UHFFFAOYSA-N
XLogP2.73
TPSA60.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.44
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'-[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-3-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111996048
N-ethyl-N'-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 111144799
N-ethyl-N'-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-methylpiperidine-1-carboximidamide
CID 111144800
N-ethyl-N'-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
CID 111526637
N-ethyl-N'-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
CID 109443099
N-ethyl-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N'-[2-hydroxy-2-(4-methoxyphenyl)ethyl]pyrrolidine-1-carboximidamide
CID 111996711
ethyl 1-[N-ethyl-N'-[2-hydroxy-2-(4-methoxyphenyl)ethyl]carbamimidoyl]piperidine-3-carboxylate
CID 110994437
N-ethyl-N'-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-(piperidin-1-ylmethyl)pyrrolidine-1-carboximidamide
CID 111996315
tert-butyl N-[1-[N-ethyl-N'-[2-hydroxy-2-(4-methoxyphenyl)ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111993341
N-ethyl-N'-[2-[(2-methoxyphenyl)methoxy]ethyl]-3-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 109406145
N-ethyl-N'-[2-hydroxy-2-(4-methylphenyl)ethyl]-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 111144487

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-N'-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide (CID 111996050) is N-ethyl-N'-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-N'-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-N'-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide is CCN/C(=N\CC(O)c1ccc(OC)cc1)N1CCC(CN2CCCC2)C1.I.
What is the InChIKey of N-ethyl-N'-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is VQZXGCRJKTWKKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O2.HI/c1-3-22-21(23-14-20(26)18-6-8-19(27-2)9-7-18)25-13-10-17(16-25)15-24-11-4-5-12-24;/h6-9,17,20,26H,3-5,10-16H2,1-2H3,(H,22,23);1H.
What are the key properties of N-ethyl-N'-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide?
N-ethyl-N'-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 502.44 g/mol, XLogP of 2.73, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111996050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).