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

C18H28IN3O2S — CID 111375939

IUPAC2-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-1-methyl-1-(thiophen-3-ylmethyl)guanidine;hydroiodide
SMILESCCOCCC/N=C(\NCCc1ccco1)N(C)Cc1ccsc1.I
InChIInChI=1S/C18H27N3O2S.HI/c1-3-22-11-5-9-19-18(20-10-7-17-6-4-12-23-17)21(2)14-16-8-13-24-15-16;/h4,6,8,12-13,15H,3,5,7,9-11,14H2,1-2H3,(H,19,20);1H
InChIKeyCRGSLKZGKBHHEB-UHFFFAOYSA-N
MW477.41 g/mol
LogP4.01
Rot. Bonds10

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

2-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-1-methyl-1-(thiophen-3-ylmethyl)guanidine;hydroiodide (PubChem CID 111375939) has the molecular formula C18H28IN3O2S and a molecular weight of 477.41 g/mol. Its IUPAC name is 2-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-1-methyl-1-(thiophen-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-1-methyl-1-(thiophen-3-ylmethyl)guanidine;hydroiodide
PubChem CID111375939
Molecular FormulaC18H28IN3O2S
Molecular Weight477.41 g/mol
Exact Mass477.09
IUPAC Name2-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-1-methyl-1-(thiophen-3-ylmethyl)guanidine;hydroiodide
SMILESCCOCCC/N=C(\NCCc1ccco1)N(C)Cc1ccsc1.I
InChIInChI=1S/C18H27N3O2S.HI/c1-3-22-11-5-9-19-18(20-10-7-17-6-4-12-23-17)21(2)14-16-8-13-24-15-16;/h4,6,8,12-13,15H,3,5,7,9-11,14H2,1-2H3,(H,19,20);1H
InChIKeyCRGSLKZGKBHHEB-UHFFFAOYSA-N
XLogP4.01
TPSA50.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.41
LogP ≤ 54.01
H-Bond Donors ≤ 51
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

2-[2-(furan-2-yl)ethyl]-1-methyl-3-prop-2-enyl-1-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 136920970
2-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-1-methyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)guanidine
CID 110054040
3-cyclopentyl-2-[2-(furan-2-yl)ethyl]-1-methyl-1-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 110053723
2-(3-ethoxypropyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methyl-1-(thiophen-3-ylmethyl)guanidine
CID 111518241
2-(3-ethoxypropyl)-1-[2-(furan-2-yl)ethyl]-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111002246
2-(3-ethoxypropyl)-1-[2-(furan-2-yl)ethyl]-3-(4-methoxybutyl)guanidine;hydroiodide
CID 111355367
1-butyl-2-(4-ethoxybutyl)-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 111354955
1-[(3-fluoro-4-methoxyphenyl)methyl]-3-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)-1-methylguanidine
CID 110053662
2-(3-ethoxypropyl)-1-[2-(furan-2-yl)ethyl]-3-(3-methylbutyl)guanidine
CID 110978803
2-(3-ethoxypropyl)-1-[2-(furan-2-yl)ethyl]-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111236678
2-(3-ethoxypropyl)-1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 111516802
2-(3-ethoxypropyl)-1-[2-(furan-2-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide
CID 111146165

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-1-methyl-1-(thiophen-3-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 2-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-1-methyl-1-(thiophen-3-ylmethyl)guanidine;hydroiodide (CID 111375939) is 2-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-1-methyl-1-(thiophen-3-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-1-methyl-1-(thiophen-3-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 2-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-1-methyl-1-(thiophen-3-ylmethyl)guanidine;hydroiodide is CCOCCC/N=C(\NCCc1ccco1)N(C)Cc1ccsc1.I.
What is the InChIKey of 2-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-1-methyl-1-(thiophen-3-ylmethyl)guanidine;hydroiodide?
The InChIKey is CRGSLKZGKBHHEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2S.HI/c1-3-22-11-5-9-19-18(20-10-7-17-6-4-12-23-17)21(2)14-16-8-13-24-15-16;/h4,6,8,12-13,15H,3,5,7,9-11,14H2,1-2H3,(H,19,20);1H.
What are the key properties of 2-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-1-methyl-1-(thiophen-3-ylmethyl)guanidine;hydroiodide?
2-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-1-methyl-1-(thiophen-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 477.41 g/mol, XLogP of 4.01, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-1-methyl-1-(thiophen-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111375939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).