1-ethyl-2-(2-ethyl-2-phenylbutyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine

C22H36N4O — CID 111500069

IUPAC1-ethyl-2-(2-ethyl-2-phenylbutyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
SMILESCCN/C(=N\CC(CC)(CC)c1ccccc1)NCCCN1CCCC1=O
InChIInChI=1S/C22H36N4O/c1-4-22(5-2,19-12-8-7-9-13-19)18-25-21(23-6-3)24-15-11-17-26-16-10-14-20(26)27/h7-9,12-13H,4-6,10-11,14-18H2,1-3H3,(H2,23,24,25)
InChIKeyOMEMZTXRLFAGND-UHFFFAOYSA-N
MW372.56 g/mol
LogP3.31
Rot. Bonds10

About 1-ethyl-2-(2-ethyl-2-phenylbutyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine

1-ethyl-2-(2-ethyl-2-phenylbutyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine (PubChem CID 111500069) has the molecular formula C22H36N4O and a molecular weight of 372.56 g/mol. Its IUPAC name is 1-ethyl-2-(2-ethyl-2-phenylbutyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-(2-ethyl-2-phenylbutyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
PubChem CID111500069
Molecular FormulaC22H36N4O
Molecular Weight372.56 g/mol
Exact Mass372.29
IUPAC Name1-ethyl-2-(2-ethyl-2-phenylbutyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
SMILESCCN/C(=N\CC(CC)(CC)c1ccccc1)NCCCN1CCCC1=O
InChIInChI=1S/C22H36N4O/c1-4-22(5-2,19-12-8-7-9-13-19)18-25-21(23-6-3)24-15-11-17-26-16-10-14-20(26)27/h7-9,12-13H,4-6,10-11,14-18H2,1-3H3,(H2,23,24,25)
InChIKeyOMEMZTXRLFAGND-UHFFFAOYSA-N
XLogP3.31
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.56
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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'}

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Related Compounds

1-ethyl-2-(2-methyl-2-phenylpropyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111147373
1-ethyl-2-[2-methyl-2-(3-methylphenyl)propyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111146705
1-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]-3-(3-phenylpropyl)guanidine
CID 111146773
1-ethyl-2-[2-(4-ethylphenyl)-2-methylpropyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 109464972
2-[2-(2-chlorophenyl)-2-methylpropyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111146512
1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111147967
1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111014881
1-ethyl-2-[(2-fluorophenyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111147007
1-ethyl-2-(3-methyl-2-phenylbutyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111147598
1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-(thiophen-2-ylmethyl)guanidine
CID 111146787
1-ethyl-3-[3-(N-methylanilino)propyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111147486
N-[2-[[N-ethyl-N'-[3-(2-oxopyrrolidin-1-yl)propyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111146631

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(2-ethyl-2-phenylbutyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine?
The IUPAC name of 1-ethyl-2-(2-ethyl-2-phenylbutyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine (CID 111500069) is 1-ethyl-2-(2-ethyl-2-phenylbutyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine.
What is the SMILES notation for 1-ethyl-2-(2-ethyl-2-phenylbutyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine?
The canonical SMILES for 1-ethyl-2-(2-ethyl-2-phenylbutyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine is CCN/C(=N\CC(CC)(CC)c1ccccc1)NCCCN1CCCC1=O.
What is the InChIKey of 1-ethyl-2-(2-ethyl-2-phenylbutyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine?
The InChIKey is OMEMZTXRLFAGND-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O/c1-4-22(5-2,19-12-8-7-9-13-19)18-25-21(23-6-3)24-15-11-17-26-16-10-14-20(26)27/h7-9,12-13H,4-6,10-11,14-18H2,1-3H3,(H2,23,24,25).
What are the key properties of 1-ethyl-2-(2-ethyl-2-phenylbutyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine?
1-ethyl-2-(2-ethyl-2-phenylbutyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine has a molecular weight of 372.56 g/mol, XLogP of 3.31, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(2-ethyl-2-phenylbutyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine is sourced from PubChem (CID 111500069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).