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

C20H28IN3O2S — CID 111842197

IUPAC1-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide
SMILESC=CCSCCN/C(=N\Cc1ccc(OC)cc1)NCCc1ccco1.I
InChIInChI=1S/C20H27N3O2S.HI/c1-3-14-26-15-12-22-20(21-11-10-19-5-4-13-25-19)23-16-17-6-8-18(24-2)9-7-17;/h3-9,13H,1,10-12,14-16H2,2H3,(H2,21,22,23);1H
InChIKeyPTSQNGNDTFFCJD-UHFFFAOYSA-N
MW501.43 g/mol
LogP4.10
Rot. Bonds11

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

1-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide (PubChem CID 111842197) has the molecular formula C20H28IN3O2S and a molecular weight of 501.43 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide
PubChem CID111842197
Molecular FormulaC20H28IN3O2S
Molecular Weight501.43 g/mol
Exact Mass501.09
IUPAC Name1-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide
SMILESC=CCSCCN/C(=N\Cc1ccc(OC)cc1)NCCc1ccco1.I
InChIInChI=1S/C20H27N3O2S.HI/c1-3-14-26-15-12-22-20(21-11-10-19-5-4-13-25-19)23-16-17-6-8-18(24-2)9-7-17;/h3-9,13H,1,10-12,14-16H2,2H3,(H2,21,22,23);1H
InChIKeyPTSQNGNDTFFCJD-UHFFFAOYSA-N
XLogP4.10
TPSA58.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.43
LogP ≤ 54.10
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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-(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-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111181726
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide
CID 111170626
1-(4-ethoxybutyl)-3-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]guanidine
CID 111842084
2-[[[2-(furan-2-yl)ethylamino]-(2-prop-2-enylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111907532
2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine
CID 111541053
1-[2-(furan-2-yl)ethyl]-3-prop-2-enyl-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111353453
1-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-3-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 111842345
2-[(4-bromophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-prop-2-enylguanidine;hydroiodide
CID 111548560

Frequently Asked Questions

What is the IUPAC name of 1-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide (CID 111842197) is 1-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide is C=CCSCCN/C(=N\Cc1ccc(OC)cc1)NCCc1ccco1.I.
What is the InChIKey of 1-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide?
The InChIKey is PTSQNGNDTFFCJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2S.HI/c1-3-14-26-15-12-22-20(21-11-10-19-5-4-13-25-19)23-16-17-6-8-18(24-2)9-7-17;/h3-9,13H,1,10-12,14-16H2,2H3,(H2,21,22,23);1H.
What are the key properties of 1-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide?
1-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide has a molecular weight of 501.43 g/mol, XLogP of 4.10, 11 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-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111842197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).