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

C15H26IN3O3 — CID 111491741

IUPAC1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
SMILESCOCCN/C(=N\CC1CCCO1)NCCc1ccco1.I
InChIInChI=1S/C15H25N3O3.HI/c1-19-11-8-17-15(18-12-14-5-3-10-21-14)16-7-6-13-4-2-9-20-13;/h2,4,9,14H,3,5-8,10-12H2,1H3,(H2,16,17,18);1H
InChIKeyNNKMBYIUGWGEJT-UHFFFAOYSA-N
MW423.30 g/mol
LogP1.80
Rot. Bonds8

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

1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-(oxolan-2-ylmethyl)guanidine;hydroiodide (PubChem CID 111491741) has the molecular formula C15H26IN3O3 and a molecular weight of 423.30 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-(oxolan-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
PubChem CID111491741
Molecular FormulaC15H26IN3O3
Molecular Weight423.30 g/mol
Exact Mass423.10
IUPAC Name1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
SMILESCOCCN/C(=N\CC1CCCO1)NCCc1ccco1.I
InChIInChI=1S/C15H25N3O3.HI/c1-19-11-8-17-15(18-12-14-5-3-10-21-14)16-7-6-13-4-2-9-20-13;/h2,4,9,14H,3,5-8,10-12H2,1H3,(H2,16,17,18);1H
InChIKeyNNKMBYIUGWGEJT-UHFFFAOYSA-N
XLogP1.80
TPSA68.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.30
LogP ≤ 51.80
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-(3-methoxypropyl)-2-(oxolan-2-ylmethyl)guanidine
CID 111494562
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-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111751527
1-(1-cyclopropyl-2-methoxyethyl)-3-[2-(furan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 110060655
1-[2-(furan-2-yl)ethyl]-3-(oxan-2-ylmethyl)-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111651671
1-[2-(furan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)-3-pentylguanidine
CID 111538242
1-[2-(furan-2-yl)ethyl]-3-(4-methylpentyl)-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111651691
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-[2-(furan-2-yl)ethyl]-3-(6-hydroxyhexyl)-2-(oxolan-2-ylmethyl)guanidine
CID 110053074
1-[2-(furan-2-yl)ethyl]-3-[1-(3-methoxypropanoyl)piperidin-4-yl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 110060323
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-(2-methoxyethyl)-2-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-(oxolan-2-ylmethyl)guanidine;hydroiodide (CID 111491741) is 1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-(oxolan-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-(oxolan-2-ylmethyl)guanidine;hydroiodide is COCCN/C(=N\CC1CCCO1)NCCc1ccco1.I.
What is the InChIKey of 1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is NNKMBYIUGWGEJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O3.HI/c1-19-11-8-17-15(18-12-14-5-3-10-21-14)16-7-6-13-4-2-9-20-13;/h2,4,9,14H,3,5-8,10-12H2,1H3,(H2,16,17,18);1H.
What are the key properties of 1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-(oxolan-2-ylmethyl)guanidine;hydroiodide?
1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-(oxolan-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 423.30 g/mol, XLogP of 1.80, 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-(oxolan-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111491741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).