1-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)-3-[2-(4-propan-2-ylphenoxy)ethyl]guanidine;hydroiodide

C20H33IN4O2 — CID 111928678

IUPAC1-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)-3-[2-(4-propan-2-ylphenoxy)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(=O)N1CCCC1)NCCOc1ccc(C(C)C)cc1.I
InChIInChI=1S/C20H32N4O2.HI/c1-4-21-20(23-15-19(25)24-12-5-6-13-24)22-11-14-26-18-9-7-17(8-10-18)16(2)3;/h7-10,16H,4-6,11-15H2,1-3H3,(H2,21,22,23);1H
InChIKeyOUQZYOCBSVTWHI-UHFFFAOYSA-N
MW488.41 g/mol
LogP2.98
Rot. Bonds8

About 1-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)-3-[2-(4-propan-2-ylphenoxy)ethyl]guanidine;hydroiodide

1-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)-3-[2-(4-propan-2-ylphenoxy)ethyl]guanidine;hydroiodide (PubChem CID 111928678) has the molecular formula C20H33IN4O2 and a molecular weight of 488.41 g/mol. Its IUPAC name is 1-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)-3-[2-(4-propan-2-ylphenoxy)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)-3-[2-(4-propan-2-ylphenoxy)ethyl]guanidine;hydroiodide
PubChem CID111928678
Molecular FormulaC20H33IN4O2
Molecular Weight488.41 g/mol
Exact Mass488.16
IUPAC Name1-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)-3-[2-(4-propan-2-ylphenoxy)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(=O)N1CCCC1)NCCOc1ccc(C(C)C)cc1.I
InChIInChI=1S/C20H32N4O2.HI/c1-4-21-20(23-15-19(25)24-12-5-6-13-24)22-11-14-26-18-9-7-17(8-10-18)16(2)3;/h7-10,16H,4-6,11-15H2,1-3H3,(H2,21,22,23);1H
InChIKeyOUQZYOCBSVTWHI-UHFFFAOYSA-N
XLogP2.98
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.41
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)-3-[3-(4-propan-2-ylphenyl)propyl]guanidine
CID 111549237
1-ethyl-3-[2-(3-methylphenoxy)ethyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111366773
N-[2-(4-propan-2-ylphenoxy)ethyl]azepane-1-carboxamide
CID 112972579
1-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)-3-[2-(4-phenylmethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111929390
1-(2-ethoxyethyl)-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111895625
1-[3-(2,6-dimethylphenoxy)propyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111928725
1-ethyl-3-(3-methylbutyl)-2-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 110977508
1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-(2-oxo-2-piperidin-1-ylethyl)guanidine
CID 111169688
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111197239
1-ethyl-3-(2-oxo-2-piperidin-1-ylethyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111929192
1-[2-(2,6-dichlorophenyl)ethyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111929139
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111197240

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)-3-[2-(4-propan-2-ylphenoxy)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)-3-[2-(4-propan-2-ylphenoxy)ethyl]guanidine;hydroiodide (CID 111928678) is 1-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)-3-[2-(4-propan-2-ylphenoxy)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)-3-[2-(4-propan-2-ylphenoxy)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)-3-[2-(4-propan-2-ylphenoxy)ethyl]guanidine;hydroiodide is CCN/C(=N\CC(=O)N1CCCC1)NCCOc1ccc(C(C)C)cc1.I.
What is the InChIKey of 1-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)-3-[2-(4-propan-2-ylphenoxy)ethyl]guanidine;hydroiodide?
The InChIKey is OUQZYOCBSVTWHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O2.HI/c1-4-21-20(23-15-19(25)24-12-5-6-13-24)22-11-14-26-18-9-7-17(8-10-18)16(2)3;/h7-10,16H,4-6,11-15H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of 1-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)-3-[2-(4-propan-2-ylphenoxy)ethyl]guanidine;hydroiodide?
1-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)-3-[2-(4-propan-2-ylphenoxy)ethyl]guanidine;hydroiodide has a molecular weight of 488.41 g/mol, XLogP of 2.98, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)-3-[2-(4-propan-2-ylphenoxy)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111928678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).