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

C18H32IN3O2 — CID 111651691

IUPAC1-[2-(furan-2-yl)ethyl]-3-(4-methylpentyl)-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
SMILESCC(C)CCCN/C(=N\CC1CCCO1)NCCc1ccco1.I
InChIInChI=1S/C18H31N3O2.HI/c1-15(2)6-3-10-19-18(21-14-17-8-5-13-23-17)20-11-9-16-7-4-12-22-16;/h4,7,12,15,17H,3,5-6,8-11,13-14H2,1-2H3,(H2,19,20,21);1H
InChIKeyILNZZWCUAQIWEY-UHFFFAOYSA-N
MW449.38 g/mol
LogP3.59
Rot. Bonds9

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

1-[2-(furan-2-yl)ethyl]-3-(4-methylpentyl)-2-(oxolan-2-ylmethyl)guanidine;hydroiodide (PubChem CID 111651691) has the molecular formula C18H32IN3O2 and a molecular weight of 449.38 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)ethyl]-3-(4-methylpentyl)-2-(oxolan-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(furan-2-yl)ethyl]-3-(4-methylpentyl)-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
PubChem CID111651691
Molecular FormulaC18H32IN3O2
Molecular Weight449.38 g/mol
Exact Mass449.15
IUPAC Name1-[2-(furan-2-yl)ethyl]-3-(4-methylpentyl)-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
SMILESCC(C)CCCN/C(=N\CC1CCCO1)NCCc1ccco1.I
InChIInChI=1S/C18H31N3O2.HI/c1-15(2)6-3-10-19-18(21-14-17-8-5-13-23-17)20-11-9-16-7-4-12-22-16;/h4,7,12,15,17H,3,5-6,8-11,13-14H2,1-2H3,(H2,19,20,21);1H
InChIKeyILNZZWCUAQIWEY-UHFFFAOYSA-N
XLogP3.59
TPSA58.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.38
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(6-hydroxyhexyl)-2-(oxolan-2-ylmethyl)guanidine
CID 110053074
1-(4-ethoxybutyl)-3-[2-(furan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111651785
1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111491741
1-[2-(furan-2-yl)ethyl]-3-(oxan-2-ylmethyl)-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111651671
1-[2-(furan-2-yl)ethyl]-3-(6-hydroxyhexyl)-2-(oxan-2-ylmethyl)guanidine;hydroiodide
CID 110050991
1-[2-(furan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)-3-(3-piperidin-1-ylbutyl)guanidine
CID 110051446
1-[2-(furan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)-3-(1-phenylethyl)guanidine
CID 111492478
N-[2-[[N-[2-(furan-2-yl)ethyl]-N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111651711
1-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)-3-(2-phenylethyl)guanidine;hydroiodide
CID 111751463
1-cyclopentyl-3-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)guanidine;hydroiodide
CID 111842135

Frequently Asked Questions

What is the IUPAC name of 1-[2-(furan-2-yl)ethyl]-3-(4-methylpentyl)-2-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(furan-2-yl)ethyl]-3-(4-methylpentyl)-2-(oxolan-2-ylmethyl)guanidine;hydroiodide (CID 111651691) is 1-[2-(furan-2-yl)ethyl]-3-(4-methylpentyl)-2-(oxolan-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(furan-2-yl)ethyl]-3-(4-methylpentyl)-2-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(furan-2-yl)ethyl]-3-(4-methylpentyl)-2-(oxolan-2-ylmethyl)guanidine;hydroiodide is CC(C)CCCN/C(=N\CC1CCCO1)NCCc1ccco1.I.
What is the InChIKey of 1-[2-(furan-2-yl)ethyl]-3-(4-methylpentyl)-2-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is ILNZZWCUAQIWEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O2.HI/c1-15(2)6-3-10-19-18(21-14-17-8-5-13-23-17)20-11-9-16-7-4-12-22-16;/h4,7,12,15,17H,3,5-6,8-11,13-14H2,1-2H3,(H2,19,20,21);1H.
What are the key properties of 1-[2-(furan-2-yl)ethyl]-3-(4-methylpentyl)-2-(oxolan-2-ylmethyl)guanidine;hydroiodide?
1-[2-(furan-2-yl)ethyl]-3-(4-methylpentyl)-2-(oxolan-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 449.38 g/mol, XLogP of 3.59, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(furan-2-yl)ethyl]-3-(4-methylpentyl)-2-(oxolan-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111651691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).