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

C16H27IN4O3 — CID 111751321

IUPAC1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
SMILESCOCCN/C(=N\CC(=O)N1CCCC1)NCCc1ccco1.I
InChIInChI=1S/C16H26N4O3.HI/c1-22-12-8-18-16(17-7-6-14-5-4-11-23-14)19-13-15(21)20-9-2-3-10-20;/h4-5,11H,2-3,6-10,12-13H2,1H3,(H2,17,18,19);1H
InChIKeyXWRAGDIOUMRUMM-UHFFFAOYSA-N
MW450.32 g/mol
LogP1.24
Rot. Bonds8

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

1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide (PubChem CID 111751321) has the molecular formula C16H27IN4O3 and a molecular weight of 450.32 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
PubChem CID111751321
Molecular FormulaC16H27IN4O3
Molecular Weight450.32 g/mol
Exact Mass450.11
IUPAC Name1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
SMILESCOCCN/C(=N\CC(=O)N1CCCC1)NCCc1ccco1.I
InChIInChI=1S/C16H26N4O3.HI/c1-22-12-8-18-16(17-7-6-14-5-4-11-23-14)19-13-15(21)20-9-2-3-10-20;/h4-5,11H,2-3,6-10,12-13H2,1H3,(H2,17,18,19);1H
InChIKeyXWRAGDIOUMRUMM-UHFFFAOYSA-N
XLogP1.24
TPSA79.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.32
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[2-(furan-2-yl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111668725
1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-(2-piperidin-1-ylethyl)guanidine
CID 111751316
1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 111542313
1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111538635
1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-(2-methyl-2-piperidin-1-ylpropyl)guanidine
CID 111542314
1-[2-(furan-2-yl)ethyl]-2-(2-oxo-2-piperidin-1-ylethyl)-3-(4-propan-2-yloxyphenyl)guanidine
CID 111862219
1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-[3-(2-oxoazepan-1-yl)propyl]guanidine
CID 111751245
1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine
CID 111541908
1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111491741
methyl 4-[[N-[2-(furan-2-yl)ethyl]-N'-(2-methoxyethyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 110055218
1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111751550
1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111751453

Frequently Asked Questions

What is the IUPAC name of 1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide (CID 111751321) is 1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide is COCCN/C(=N\CC(=O)N1CCCC1)NCCc1ccco1.I.
What is the InChIKey of 1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide?
The InChIKey is XWRAGDIOUMRUMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O3.HI/c1-22-12-8-18-16(17-7-6-14-5-4-11-23-14)19-13-15(21)20-9-2-3-10-20;/h4-5,11H,2-3,6-10,12-13H2,1H3,(H2,17,18,19);1H.
What are the key properties of 1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide?
1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide has a molecular weight of 450.32 g/mol, XLogP of 1.24, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111751321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).