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

C19H28IN3O2S — CID 109384438

IUPAC3-[2-(furan-2-yl)ethyl]-1-methyl-1-(oxolan-3-ylmethyl)-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESCN(CC1CCOC1)/C(=N/CCc1cccs1)NCCc1ccco1.I
InChIInChI=1S/C19H27N3O2S.HI/c1-22(14-16-8-12-23-15-16)19(20-9-6-17-4-2-11-24-17)21-10-7-18-5-3-13-25-18;/h2-5,11,13,16H,6-10,12,14-15H2,1H3,(H,20,21);1H
InChIKeyVMIABOLYIHNOBF-UHFFFAOYSA-N
MW489.42 g/mol
LogP3.66
Rot. Bonds8

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

3-[2-(furan-2-yl)ethyl]-1-methyl-1-(oxolan-3-ylmethyl)-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide (PubChem CID 109384438) has the molecular formula C19H28IN3O2S and a molecular weight of 489.42 g/mol. Its IUPAC name is 3-[2-(furan-2-yl)ethyl]-1-methyl-1-(oxolan-3-ylmethyl)-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name3-[2-(furan-2-yl)ethyl]-1-methyl-1-(oxolan-3-ylmethyl)-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide
PubChem CID109384438
Molecular FormulaC19H28IN3O2S
Molecular Weight489.42 g/mol
Exact Mass489.09
IUPAC Name3-[2-(furan-2-yl)ethyl]-1-methyl-1-(oxolan-3-ylmethyl)-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESCN(CC1CCOC1)/C(=N/CCc1cccs1)NCCc1ccco1.I
InChIInChI=1S/C19H27N3O2S.HI/c1-22(14-16-8-12-23-15-16)19(20-9-6-17-4-2-11-24-17)21-10-7-18-5-3-13-25-18;/h2-5,11,13,16H,6-10,12,14-15H2,1H3,(H,20,21);1H
InChIKeyVMIABOLYIHNOBF-UHFFFAOYSA-N
XLogP3.66
TPSA50.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.42
LogP ≤ 53.66
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 3-[2-(furan-2-yl)ethyl]-1-methyl-1-(oxolan-3-ylmethyl)-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
The IUPAC name of 3-[2-(furan-2-yl)ethyl]-1-methyl-1-(oxolan-3-ylmethyl)-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide (CID 109384438) is 3-[2-(furan-2-yl)ethyl]-1-methyl-1-(oxolan-3-ylmethyl)-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 3-[2-(furan-2-yl)ethyl]-1-methyl-1-(oxolan-3-ylmethyl)-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 3-[2-(furan-2-yl)ethyl]-1-methyl-1-(oxolan-3-ylmethyl)-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide is CN(CC1CCOC1)/C(=N/CCc1cccs1)NCCc1ccco1.I.
What is the InChIKey of 3-[2-(furan-2-yl)ethyl]-1-methyl-1-(oxolan-3-ylmethyl)-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
The InChIKey is VMIABOLYIHNOBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O2S.HI/c1-22(14-16-8-12-23-15-16)19(20-9-6-17-4-2-11-24-17)21-10-7-18-5-3-13-25-18;/h2-5,11,13,16H,6-10,12,14-15H2,1H3,(H,20,21);1H.
What are the key properties of 3-[2-(furan-2-yl)ethyl]-1-methyl-1-(oxolan-3-ylmethyl)-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
3-[2-(furan-2-yl)ethyl]-1-methyl-1-(oxolan-3-ylmethyl)-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide has a molecular weight of 489.42 g/mol, XLogP of 3.66, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(furan-2-yl)ethyl]-1-methyl-1-(oxolan-3-ylmethyl)-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 109384438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).