1-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide

C20H24IN3O2S — CID 111181726

IUPAC1-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
SMILESCOc1ccc(C/N=C(\NCCc2ccco2)NCc2cccs2)cc1.I
InChIInChI=1S/C20H23N3O2S.HI/c1-24-17-8-6-16(7-9-17)14-22-20(23-15-19-5-3-13-26-19)21-11-10-18-4-2-12-25-18;/h2-9,12-13H,10-11,14-15H2,1H3,(H2,21,22,23);1H
InChIKeyAHRNHXKPUOSZAY-UHFFFAOYSA-N
MW497.40 g/mol
LogP4.45
Rot. Bonds8

About 1-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide

1-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide (PubChem CID 111181726) has the molecular formula C20H24IN3O2S and a molecular weight of 497.40 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
PubChem CID111181726
Molecular FormulaC20H24IN3O2S
Molecular Weight497.40 g/mol
Exact Mass497.06
IUPAC Name1-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
SMILESCOc1ccc(C/N=C(\NCCc2ccco2)NCc2cccs2)cc1.I
InChIInChI=1S/C20H23N3O2S.HI/c1-24-17-8-6-16(7-9-17)14-22-20(23-15-19-5-3-13-26-19)21-11-10-18-4-2-12-25-18;/h2-9,12-13H,10-11,14-15H2,1H3,(H2,21,22,23);1H
InChIKeyAHRNHXKPUOSZAY-UHFFFAOYSA-N
XLogP4.45
TPSA58.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.40
LogP ≤ 54.45
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

2-[(3-fluoro-5-methoxyphenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 110052703
1-[2-(furan-2-yl)ethyl]-3-(furan-2-ylmethyl)-2-[(4-methoxyphenyl)methyl]guanidine
CID 111491358
1-[2-(furan-2-yl)ethyl]-2,3-bis[(4-methoxyphenyl)methyl]guanidine
CID 111768977
1-[2-(furan-2-yl)ethyl]-3-[2-[(4-methoxyphenyl)methoxy]ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 110051301
1-[2-(furan-2-yl)ethyl]-2-[(3-methoxyphenyl)methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111861221
methyl 4-[[[[2-(furan-2-yl)ethylamino]-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]benzoate;hydroiodide
CID 111860552
1-[2-(furan-2-yl)ethyl]-3-(2-thiophen-2-ylethyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111861967
1-[2-(furan-2-yl)ethyl]-3-(4-methoxybutyl)-2-[(4-methoxyphenyl)methyl]guanidine
CID 111842082
1-(3-butoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111769882
1-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide
CID 111842197
1-(4-ethoxybutyl)-3-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]guanidine
CID 111842084
2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine
CID 111541053

Frequently Asked Questions

What is the IUPAC name of 1-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide (CID 111181726) is 1-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide is COc1ccc(C/N=C(\NCCc2ccco2)NCc2cccs2)cc1.I.
What is the InChIKey of 1-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is AHRNHXKPUOSZAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2S.HI/c1-24-17-8-6-16(7-9-17)14-22-20(23-15-19-5-3-13-26-19)21-11-10-18-4-2-12-25-18;/h2-9,12-13H,10-11,14-15H2,1H3,(H2,21,22,23);1H.
What are the key properties of 1-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide?
1-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 497.40 g/mol, XLogP of 4.45, 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]-2-[(4-methoxyphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111181726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).