1-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide

C22H36IN5O — CID 111929374

IUPAC1-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(=O)N1CCCC1)NCC1CCN(CCc2ccccc2)C1.I
InChIInChI=1S/C22H35N5O.HI/c1-2-23-22(25-17-21(28)27-12-6-7-13-27)24-16-20-11-15-26(18-20)14-10-19-8-4-3-5-9-19;/h3-5,8-9,20H,2,6-7,10-18H2,1H3,(H2,23,24,25);1H
InChIKeyWNEOGTFKFNTLHI-UHFFFAOYSA-N
MW513.47 g/mol
LogP2.35
Rot. Bonds8

About 1-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide

1-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide (PubChem CID 111929374) has the molecular formula C22H36IN5O and a molecular weight of 513.47 g/mol. Its IUPAC name is 1-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
PubChem CID111929374
Molecular FormulaC22H36IN5O
Molecular Weight513.47 g/mol
Exact Mass513.20
IUPAC Name1-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(=O)N1CCCC1)NCC1CCN(CCc2ccccc2)C1.I
InChIInChI=1S/C22H35N5O.HI/c1-2-23-22(25-17-21(28)27-12-6-7-13-27)24-16-20-11-15-26(18-20)14-10-19-8-4-3-5-9-19;/h3-5,8-9,20H,2,6-7,10-18H2,1H3,(H2,23,24,25);1H
InChIKeyWNEOGTFKFNTLHI-UHFFFAOYSA-N
XLogP2.35
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.47
LogP ≤ 52.35
H-Bond Donors ≤ 52
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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Related Compounds

N-tert-butyl-2-[[ethylamino-[[1-(2-phenylethyl)pyrrolidin-3-yl]methylamino]methylidene]amino]acetamide
CID 111383822
4-[[[ethylamino-[[1-(2-phenylethyl)pyrrolidin-3-yl]methylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111874482
1-[[[ethylamino-[[1-(2-phenylethyl)pyrrolidin-3-yl]methylamino]methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
CID 111570239
2-benzyl-1-ethyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 110952451
1-ethyl-2-[(3-methylthiophen-2-yl)methyl]-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111893443
1-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)-3-(5-phenylpentyl)guanidine
CID 111929397
1-[(1-benzylpyrrolidin-2-yl)methyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
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1-(2,2-dimethyl-3-phenylpropyl)-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111619110
1-ethyl-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111014139
N-tert-butyl-2-[[N'-methyl-N-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111385061
2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111749770
1-ethyl-3-[(4-methylcyclohexyl)methyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111930025

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide (CID 111929374) is 1-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide is CCN/C(=N\CC(=O)N1CCCC1)NCC1CCN(CCc2ccccc2)C1.I.
What is the InChIKey of 1-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide?
The InChIKey is WNEOGTFKFNTLHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5O.HI/c1-2-23-22(25-17-21(28)27-12-6-7-13-27)24-16-20-11-15-26(18-20)14-10-19-8-4-3-5-9-19;/h3-5,8-9,20H,2,6-7,10-18H2,1H3,(H2,23,24,25);1H.
What are the key properties of 1-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide?
1-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide has a molecular weight of 513.47 g/mol, XLogP of 2.35, 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-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111929374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).