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

C18H30IN3O3 — CID 111651671

IUPAC1-[2-(furan-2-yl)ethyl]-3-(oxan-2-ylmethyl)-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
SMILESI.c1coc(CCN/C(=N\CC2CCCO2)NCC2CCCCO2)c1
InChIInChI=1S/C18H29N3O3.HI/c1-2-10-23-16(5-1)13-20-18(21-14-17-7-4-12-24-17)19-9-8-15-6-3-11-22-15;/h3,6,11,16-17H,1-2,4-5,7-10,12-14H2,(H2,19,20,21);1H
InChIKeyIYQGWQNMOPWKHE-UHFFFAOYSA-N
MW463.36 g/mol
LogP2.72
Rot. Bonds7

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

1-[2-(furan-2-yl)ethyl]-3-(oxan-2-ylmethyl)-2-(oxolan-2-ylmethyl)guanidine;hydroiodide (PubChem CID 111651671) has the molecular formula C18H30IN3O3 and a molecular weight of 463.36 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)ethyl]-3-(oxan-2-ylmethyl)-2-(oxolan-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(furan-2-yl)ethyl]-3-(oxan-2-ylmethyl)-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
PubChem CID111651671
Molecular FormulaC18H30IN3O3
Molecular Weight463.36 g/mol
Exact Mass463.13
IUPAC Name1-[2-(furan-2-yl)ethyl]-3-(oxan-2-ylmethyl)-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
SMILESI.c1coc(CCN/C(=N\CC2CCCO2)NCC2CCCCO2)c1
InChIInChI=1S/C18H29N3O3.HI/c1-2-10-23-16(5-1)13-20-18(21-14-17-7-4-12-24-17)19-9-8-15-6-3-11-22-15;/h3,6,11,16-17H,1-2,4-5,7-10,12-14H2,(H2,19,20,21);1H
InChIKeyIYQGWQNMOPWKHE-UHFFFAOYSA-N
XLogP2.72
TPSA68.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.36
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-(furan-2-ylmethyl)-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111491355
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
1-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)-3-prop-2-enylguanidine;hydroiodide
CID 111355047
1-[2-(furan-2-yl)ethyl]-3-(6-hydroxyhexyl)-2-(oxan-2-ylmethyl)guanidine;hydroiodide
CID 110050991
N-[2-[[N-[2-(furan-2-yl)ethyl]-N'-(oxan-2-ylmethyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 110052215
1-[2-(furan-2-yl)ethyl]-3-(oxolan-2-ylmethyl)-2-(oxolan-3-ylmethyl)guanidine
CID 111651732
1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111491741
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]-3-(6-hydroxyhexyl)-2-(oxolan-2-ylmethyl)guanidine
CID 110053074
1-[2-(furan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)-3-pentylguanidine
CID 111538242
1-(4-ethoxybutyl)-3-[2-(furan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111651785

Frequently Asked Questions

What is the IUPAC name of 1-[2-(furan-2-yl)ethyl]-3-(oxan-2-ylmethyl)-2-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(furan-2-yl)ethyl]-3-(oxan-2-ylmethyl)-2-(oxolan-2-ylmethyl)guanidine;hydroiodide (CID 111651671) is 1-[2-(furan-2-yl)ethyl]-3-(oxan-2-ylmethyl)-2-(oxolan-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(furan-2-yl)ethyl]-3-(oxan-2-ylmethyl)-2-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(furan-2-yl)ethyl]-3-(oxan-2-ylmethyl)-2-(oxolan-2-ylmethyl)guanidine;hydroiodide is I.c1coc(CCN/C(=N\CC2CCCO2)NCC2CCCCO2)c1.
What is the InChIKey of 1-[2-(furan-2-yl)ethyl]-3-(oxan-2-ylmethyl)-2-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is IYQGWQNMOPWKHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O3.HI/c1-2-10-23-16(5-1)13-20-18(21-14-17-7-4-12-24-17)19-9-8-15-6-3-11-22-15;/h3,6,11,16-17H,1-2,4-5,7-10,12-14H2,(H2,19,20,21);1H.
What are the key properties of 1-[2-(furan-2-yl)ethyl]-3-(oxan-2-ylmethyl)-2-(oxolan-2-ylmethyl)guanidine;hydroiodide?
1-[2-(furan-2-yl)ethyl]-3-(oxan-2-ylmethyl)-2-(oxolan-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 463.36 g/mol, XLogP of 2.72, 7 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-(oxan-2-ylmethyl)-2-(oxolan-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111651671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).