1-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-(1-phenylethyl)guanidine;hydroiodide

C22H29IN4O — CID 110949449

IUPAC1-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-(1-phenylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(N2CCCC2=O)cc1)NC(C)c1ccccc1.I
InChIInChI=1S/C22H28N4O.HI/c1-3-23-22(25-17(2)19-8-5-4-6-9-19)24-16-18-11-13-20(14-12-18)26-15-7-10-21(26)27;/h4-6,8-9,11-14,17H,3,7,10,15-16H2,1-2H3,(H2,23,24,25);1H
InChIKeyAKYJAGBTSHAUOH-UHFFFAOYSA-N
MW492.41 g/mol
LogP4.25
Rot. Bonds6

About 1-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-(1-phenylethyl)guanidine;hydroiodide

1-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-(1-phenylethyl)guanidine;hydroiodide (PubChem CID 110949449) has the molecular formula C22H29IN4O and a molecular weight of 492.41 g/mol. Its IUPAC name is 1-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-(1-phenylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-(1-phenylethyl)guanidine;hydroiodide
PubChem CID110949449
Molecular FormulaC22H29IN4O
Molecular Weight492.41 g/mol
Exact Mass492.14
IUPAC Name1-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-(1-phenylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(N2CCCC2=O)cc1)NC(C)c1ccccc1.I
InChIInChI=1S/C22H28N4O.HI/c1-3-23-22(25-17(2)19-8-5-4-6-9-19)24-16-18-11-13-20(14-12-18)26-15-7-10-21(26)27;/h4-6,8-9,11-14,17H,3,7,10,15-16H2,1-2H3,(H2,23,24,25);1H
InChIKeyAKYJAGBTSHAUOH-UHFFFAOYSA-N
XLogP4.25
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.41
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

1-ethyl-3-(2-methylpropyl)-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111180542
1-tert-butyl-3-ethyl-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 110964376
1-tert-butyl-3-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 110966358
1-ethyl-3-(2-methylpropyl)-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111180382
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 110999341
2-benzyl-1-ethyl-3-(1-phenylethyl)guanidine;hydroiodide
CID 110948673
1-ethyl-3-[[2-(hydroxymethyl)phenyl]methyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111413505
1-[2-(diethylamino)propyl]-3-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111412323
1-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-(3-phenylpropyl)guanidine
CID 111198560
1-(2-benzylsulfinylethyl)-3-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111769122
1-ethyl-3-[(4-methylphenyl)methyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111243538
1-butyl-3-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111151756

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-(1-phenylethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-(1-phenylethyl)guanidine;hydroiodide (CID 110949449) is 1-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-(1-phenylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-(1-phenylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-(1-phenylethyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccc(N2CCCC2=O)cc1)NC(C)c1ccccc1.I.
What is the InChIKey of 1-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-(1-phenylethyl)guanidine;hydroiodide?
The InChIKey is AKYJAGBTSHAUOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O.HI/c1-3-23-22(25-17(2)19-8-5-4-6-9-19)24-16-18-11-13-20(14-12-18)26-15-7-10-21(26)27;/h4-6,8-9,11-14,17H,3,7,10,15-16H2,1-2H3,(H2,23,24,25);1H.
What are the key properties of 1-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-(1-phenylethyl)guanidine;hydroiodide?
1-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-(1-phenylethyl)guanidine;hydroiodide has a molecular weight of 492.41 g/mol, XLogP of 4.25, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-(1-phenylethyl)guanidine;hydroiodide is sourced from PubChem (CID 110949449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).