1-(4-ethoxybutyl)-3-[2-(furan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide

C18H32IN3O3 — CID 111651785

IUPAC1-(4-ethoxybutyl)-3-[2-(furan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
SMILESCCOCCCCN/C(=N\CC1CCCO1)NCCc1ccco1.I
InChIInChI=1S/C18H31N3O3.HI/c1-2-22-12-4-3-10-19-18(21-15-17-8-6-14-24-17)20-11-9-16-7-5-13-23-16;/h5,7,13,17H,2-4,6,8-12,14-15H2,1H3,(H2,19,20,21);1H
InChIKeyCKIRHGZXRHUOKO-UHFFFAOYSA-N
MW465.38 g/mol
LogP2.97
Rot. Bonds11

About 1-(4-ethoxybutyl)-3-[2-(furan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide

1-(4-ethoxybutyl)-3-[2-(furan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide (PubChem CID 111651785) has the molecular formula C18H32IN3O3 and a molecular weight of 465.38 g/mol. Its IUPAC name is 1-(4-ethoxybutyl)-3-[2-(furan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(4-ethoxybutyl)-3-[2-(furan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
PubChem CID111651785
Molecular FormulaC18H32IN3O3
Molecular Weight465.38 g/mol
Exact Mass465.15
IUPAC Name1-(4-ethoxybutyl)-3-[2-(furan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
SMILESCCOCCCCN/C(=N\CC1CCCO1)NCCc1ccco1.I
InChIInChI=1S/C18H31N3O3.HI/c1-2-22-12-4-3-10-19-18(21-15-17-8-6-14-24-17)20-11-9-16-7-5-13-23-16;/h5,7,13,17H,2-4,6,8-12,14-15H2,1H3,(H2,19,20,21);1H
InChIKeyCKIRHGZXRHUOKO-UHFFFAOYSA-N
XLogP2.97
TPSA68.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.38
LogP ≤ 52.97
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]-2-(oxolan-2-ylmethyl)-3-pentylguanidine
CID 111538242
1-[2-(furan-2-yl)ethyl]-3-(3-methoxypropyl)-2-(oxolan-2-ylmethyl)guanidine
CID 111494562
1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111491741
1-[2-(furan-2-yl)ethyl]-3-(6-hydroxyhexyl)-2-(oxan-2-ylmethyl)guanidine;hydroiodide
CID 110050991
1-[2-(furan-2-yl)ethyl]-3-(6-hydroxyhexyl)-2-(oxolan-2-ylmethyl)guanidine
CID 110053074
1-[2-(furan-2-yl)ethyl]-3-(4-methylpentyl)-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111651691
1-[2-(furan-2-yl)ethyl]-3-(oxan-2-ylmethyl)-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111651671
1-butyl-3-[2-(furan-2-yl)ethyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111354793
1-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)-3-(2-phenylethyl)guanidine;hydroiodide
CID 111751463
1-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)-3-[3-(oxolan-3-yloxy)propyl]guanidine;hydroiodide
CID 110059027
1-cyclopentyl-3-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)guanidine;hydroiodide
CID 111842135
2-(3-ethoxypropyl)-1-[2-(furan-2-yl)ethyl]-3-(4-methoxybutyl)guanidine;hydroiodide
CID 111355367

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxybutyl)-3-[2-(furan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-(4-ethoxybutyl)-3-[2-(furan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide (CID 111651785) is 1-(4-ethoxybutyl)-3-[2-(furan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-(4-ethoxybutyl)-3-[2-(furan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-(4-ethoxybutyl)-3-[2-(furan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide is CCOCCCCN/C(=N\CC1CCCO1)NCCc1ccco1.I.
What is the InChIKey of 1-(4-ethoxybutyl)-3-[2-(furan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is CKIRHGZXRHUOKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O3.HI/c1-2-22-12-4-3-10-19-18(21-15-17-8-6-14-24-17)20-11-9-16-7-5-13-23-16;/h5,7,13,17H,2-4,6,8-12,14-15H2,1H3,(H2,19,20,21);1H.
What are the key properties of 1-(4-ethoxybutyl)-3-[2-(furan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide?
1-(4-ethoxybutyl)-3-[2-(furan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 465.38 g/mol, XLogP of 2.97, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxybutyl)-3-[2-(furan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111651785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).