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

C20H33IN4O — CID 111146700

IUPAC1-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]-3-(3-phenylbutyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCN1CCCC1=O)NCCC(C)c1ccccc1.I
InChIInChI=1S/C20H32N4O.HI/c1-3-21-20(22-13-8-16-24-15-7-11-19(24)25)23-14-12-17(2)18-9-5-4-6-10-18;/h4-6,9-10,17H,3,7-8,11-16H2,1-2H3,(H2,21,22,23);1H
InChIKeyDJPGENQAGUXTLX-UHFFFAOYSA-N
MW472.42 g/mol
LogP3.37
Rot. Bonds9

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

1-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]-3-(3-phenylbutyl)guanidine;hydroiodide (PubChem CID 111146700) has the molecular formula C20H33IN4O and a molecular weight of 472.42 g/mol. Its IUPAC name is 1-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]-3-(3-phenylbutyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]-3-(3-phenylbutyl)guanidine;hydroiodide
PubChem CID111146700
Molecular FormulaC20H33IN4O
Molecular Weight472.42 g/mol
Exact Mass472.17
IUPAC Name1-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]-3-(3-phenylbutyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCN1CCCC1=O)NCCC(C)c1ccccc1.I
InChIInChI=1S/C20H32N4O.HI/c1-3-21-20(22-13-8-16-24-15-7-11-19(24)25)23-14-12-17(2)18-9-5-4-6-10-18;/h4-6,9-10,17H,3,7-8,11-16H2,1-2H3,(H2,21,22,23);1H
InChIKeyDJPGENQAGUXTLX-UHFFFAOYSA-N
XLogP3.37
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.42
LogP ≤ 53.37
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]-3-(1-phenylethyl)guanidine;hydroiodide
CID 110948955
1-ethyl-3-(3-methylbutyl)-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 110978181
N-[2-[[N-ethyl-N'-[3-(2-oxopyrrolidin-1-yl)propyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111146631
1-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]-3-(3-phenylpropyl)guanidine
CID 111146773
1-ethyl-2-(3-methyl-2-phenylbutyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111147598
1-ethyl-3-[2-(N-methylanilino)ethyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111147742
1-ethyl-3-[3-(N-methylanilino)propyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111147486
1-ethyl-2-(3-morpholin-4-ylpropyl)-3-(3-phenylbutyl)guanidine
CID 110971895
1-ethyl-3-[2-(2-methylpropoxy)ethyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111146908
1-ethyl-3-[2-(4-methylphenyl)sulfanylethyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111146652
1-ethyl-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111146370
1-ethyl-3-[2-(N-methylanilino)ethyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
CID 111348113

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]-3-(3-phenylbutyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]-3-(3-phenylbutyl)guanidine;hydroiodide (CID 111146700) is 1-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]-3-(3-phenylbutyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]-3-(3-phenylbutyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]-3-(3-phenylbutyl)guanidine;hydroiodide is CCN/C(=N\CCCN1CCCC1=O)NCCC(C)c1ccccc1.I.
What is the InChIKey of 1-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]-3-(3-phenylbutyl)guanidine;hydroiodide?
The InChIKey is DJPGENQAGUXTLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O.HI/c1-3-21-20(22-13-8-16-24-15-7-11-19(24)25)23-14-12-17(2)18-9-5-4-6-10-18;/h4-6,9-10,17H,3,7-8,11-16H2,1-2H3,(H2,21,22,23);1H.
What are the key properties of 1-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]-3-(3-phenylbutyl)guanidine;hydroiodide?
1-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]-3-(3-phenylbutyl)guanidine;hydroiodide has a molecular weight of 472.42 g/mol, XLogP of 3.37, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]-3-(3-phenylbutyl)guanidine;hydroiodide is sourced from PubChem (CID 111146700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).