1-ethyl-3-(5-oxo-1-phenylpyrrolidin-3-yl)-2-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide

C20H32IN5O — CID 111913051

IUPAC1-ethyl-3-(5-oxo-1-phenylpyrrolidin-3-yl)-2-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCN1CCCC1)NC1CC(=O)N(c2ccccc2)C1.I
InChIInChI=1S/C20H31N5O.HI/c1-2-21-20(22-11-8-14-24-12-6-7-13-24)23-17-15-19(26)25(16-17)18-9-4-3-5-10-18;/h3-5,9-10,17H,2,6-8,11-16H2,1H3,(H2,21,22,23);1H
InChIKeyYFKKHTCZTVGGLM-UHFFFAOYSA-N
MW485.41 g/mol
LogP2.45
Rot. Bonds7

About 1-ethyl-3-(5-oxo-1-phenylpyrrolidin-3-yl)-2-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide

1-ethyl-3-(5-oxo-1-phenylpyrrolidin-3-yl)-2-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide (PubChem CID 111913051) has the molecular formula C20H32IN5O and a molecular weight of 485.41 g/mol. Its IUPAC name is 1-ethyl-3-(5-oxo-1-phenylpyrrolidin-3-yl)-2-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(5-oxo-1-phenylpyrrolidin-3-yl)-2-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
PubChem CID111913051
Molecular FormulaC20H32IN5O
Molecular Weight485.41 g/mol
Exact Mass485.17
IUPAC Name1-ethyl-3-(5-oxo-1-phenylpyrrolidin-3-yl)-2-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCN1CCCC1)NC1CC(=O)N(c2ccccc2)C1.I
InChIInChI=1S/C20H31N5O.HI/c1-2-21-20(22-11-8-14-24-12-6-7-13-24)23-17-15-19(26)25(16-17)18-9-4-3-5-10-18;/h3-5,9-10,17H,2,6-8,11-16H2,1H3,(H2,21,22,23);1H
InChIKeyYFKKHTCZTVGGLM-UHFFFAOYSA-N
XLogP2.45
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.41
LogP ≤ 52.45
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

2-butyl-1-ethyl-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine
CID 111913338
1-ethyl-2-[3-(4-methylpyrazol-1-yl)propyl]-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine
CID 111912780
1-ethyl-2-[2-[ethyl(methyl)amino]ethyl]-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111913729
1-ethyl-2-[3-(1-methylpyrazol-4-yl)propyl]-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine
CID 111912764
1-ethyl-3-(5-oxo-1-phenylpyrrolidin-3-yl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111913083
1-[(3R)-5-oxo-1-phenylpyrrolidin-3-yl]-3-(3-pyrrolidin-1-ylpropyl)urea
CID 7513558
1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111993848
1-[3-(azepan-1-yl)propyl]-3-[(3S)-5-oxo-1-phenylpyrrolidin-3-yl]urea
CID 7513564
1-ethyl-2-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111913208
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 109463649
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111913349
2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-ethyl-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine
CID 109394944

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(5-oxo-1-phenylpyrrolidin-3-yl)-2-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(5-oxo-1-phenylpyrrolidin-3-yl)-2-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide (CID 111913051) is 1-ethyl-3-(5-oxo-1-phenylpyrrolidin-3-yl)-2-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(5-oxo-1-phenylpyrrolidin-3-yl)-2-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(5-oxo-1-phenylpyrrolidin-3-yl)-2-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide is CCN/C(=N\CCCN1CCCC1)NC1CC(=O)N(c2ccccc2)C1.I.
What is the InChIKey of 1-ethyl-3-(5-oxo-1-phenylpyrrolidin-3-yl)-2-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide?
The InChIKey is YFKKHTCZTVGGLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O.HI/c1-2-21-20(22-11-8-14-24-12-6-7-13-24)23-17-15-19(26)25(16-17)18-9-4-3-5-10-18;/h3-5,9-10,17H,2,6-8,11-16H2,1H3,(H2,21,22,23);1H.
What are the key properties of 1-ethyl-3-(5-oxo-1-phenylpyrrolidin-3-yl)-2-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide?
1-ethyl-3-(5-oxo-1-phenylpyrrolidin-3-yl)-2-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide has a molecular weight of 485.41 g/mol, XLogP of 2.45, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(5-oxo-1-phenylpyrrolidin-3-yl)-2-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111913051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).