1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide

C21H35IN4O2 — CID 109417201

IUPAC1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)(O)c1ccccc1)NCCC(CC)N1CCCC1=O.I
InChIInChI=1S/C21H34N4O2.HI/c1-4-18(25-15-9-12-19(25)26)13-14-23-20(22-5-2)24-16-21(3,27)17-10-7-6-8-11-17;/h6-8,10-11,18,27H,4-5,9,12-16H2,1-3H3,(H2,22,23,24);1H
InChIKeyQDQQKPAUCZHQKC-UHFFFAOYSA-N
MW502.44 g/mol
LogP2.86
Rot. Bonds9

About 1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide

1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide (PubChem CID 109417201) has the molecular formula C21H35IN4O2 and a molecular weight of 502.44 g/mol. Its IUPAC name is 1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide
PubChem CID109417201
Molecular FormulaC21H35IN4O2
Molecular Weight502.44 g/mol
Exact Mass502.18
IUPAC Name1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)(O)c1ccccc1)NCCC(CC)N1CCCC1=O.I
InChIInChI=1S/C21H34N4O2.HI/c1-4-18(25-15-9-12-19(25)26)13-14-23-20(22-5-2)24-16-21(3,27)17-10-7-6-8-11-17;/h6-8,10-11,18,27H,4-5,9,12-16H2,1-3H3,(H2,22,23,24);1H
InChIKeyQDQQKPAUCZHQKC-UHFFFAOYSA-N
XLogP2.86
TPSA76.96 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.44
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide (CID 109417201) is 1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide is CCN/C(=N\CC(C)(O)c1ccccc1)NCCC(CC)N1CCCC1=O.I.
What is the InChIKey of 1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide?
The InChIKey is QDQQKPAUCZHQKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O2.HI/c1-4-18(25-15-9-12-19(25)26)13-14-23-20(22-5-2)24-16-21(3,27)17-10-7-6-8-11-17;/h6-8,10-11,18,27H,4-5,9,12-16H2,1-3H3,(H2,22,23,24);1H.
What are the key properties of 1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide?
1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide has a molecular weight of 502.44 g/mol, XLogP of 2.86, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide is sourced from PubChem (CID 109417201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).