1-[2-(furan-2-yl)ethyl]-2-[[1-(2-methoxyethyl)cyclobutyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine

C21H31N3O2S — CID 110051186

IUPAC1-[2-(furan-2-yl)ethyl]-2-[[1-(2-methoxyethyl)cyclobutyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine
SMILESCOCCC1(C/N=C(\NCCc2ccco2)NCCc2cccs2)CCC1
InChIInChI=1S/C21H31N3O2S/c1-25-15-11-21(9-4-10-21)17-24-20(22-12-7-18-5-2-14-26-18)23-13-8-19-6-3-16-27-19/h2-3,5-6,14,16H,4,7-13,15,17H2,1H3,(H2,22,23,24)
InChIKeyAORYJJHRTFWTQG-UHFFFAOYSA-N
MW389.57 g/mol
LogP3.87
Rot. Bonds11

About 1-[2-(furan-2-yl)ethyl]-2-[[1-(2-methoxyethyl)cyclobutyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine

1-[2-(furan-2-yl)ethyl]-2-[[1-(2-methoxyethyl)cyclobutyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine (PubChem CID 110051186) has the molecular formula C21H31N3O2S and a molecular weight of 389.57 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)ethyl]-2-[[1-(2-methoxyethyl)cyclobutyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine.

Molecular Properties

Compound Name1-[2-(furan-2-yl)ethyl]-2-[[1-(2-methoxyethyl)cyclobutyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine
PubChem CID110051186
Molecular FormulaC21H31N3O2S
Molecular Weight389.57 g/mol
Exact Mass389.21
IUPAC Name1-[2-(furan-2-yl)ethyl]-2-[[1-(2-methoxyethyl)cyclobutyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine
SMILESCOCCC1(C/N=C(\NCCc2ccco2)NCCc2cccs2)CCC1
InChIInChI=1S/C21H31N3O2S/c1-25-15-11-21(9-4-10-21)17-24-20(22-12-7-18-5-2-14-26-18)23-13-8-19-6-3-16-27-19/h2-3,5-6,14,16H,4,7-13,15,17H2,1H3,(H2,22,23,24)
InChIKeyAORYJJHRTFWTQG-UHFFFAOYSA-N
XLogP3.87
TPSA58.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.57
LogP ≤ 53.87
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'}

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Related Compounds

1-[2-(furan-2-yl)ethyl]-2-[[1-(2-methoxyethyl)cyclobutyl]methyl]-3-propylguanidine
CID 110050468
1-[2-(furan-2-yl)ethyl]-2-[[1-(2-methoxyethyl)cyclopentyl]methyl]-3-propylguanidine
CID 110050452
1-[2-(furan-2-yl)ethyl]-2-[[1-(2-methoxyethyl)cyclobutyl]methyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 110052621
1-[2-(furan-2-yl)ethyl]-2-[[1-(2-methoxyethyl)cyclopropyl]methyl]-3-propylguanidine
CID 110052642
1-[2-(furan-2-yl)ethyl]-2-[[1-(2-methoxyethyl)cyclobutyl]methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110051179
1-butyl-3-[2-(furan-2-yl)ethyl]-2-[[1-(2-methoxyethyl)cyclopropyl]methyl]guanidine
CID 110050848
1-[2-(furan-2-yl)ethyl]-2-[[1-(2-methoxyethyl)cyclopentyl]methyl]-3-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 110050811
1-[2-(furan-2-yl)ethyl]-2-[[1-(2-methoxyethyl)cyclopropyl]methyl]-3-(2-methylpropyl)guanidine
CID 110052644
1-[2-(furan-2-yl)ethyl]-2-[[1-(2-methoxyethyl)cyclopropyl]methyl]-3-prop-2-enylguanidine
CID 110051946
1-[2-(furan-2-yl)ethyl]-2-(3-methoxypropyl)-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111494527
1-[2-(furan-2-yl)ethyl]-2-[[1-(2-methoxyethyl)cyclopropyl]methyl]-3-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 110051947
1-[2-(furan-2-yl)ethyl]-2-[[1-(2-methoxyethyl)cyclopropyl]methyl]-3-(2-morpholin-4-ylethyl)guanidine
CID 110052944

Frequently Asked Questions

What is the IUPAC name of 1-[2-(furan-2-yl)ethyl]-2-[[1-(2-methoxyethyl)cyclobutyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine?
The IUPAC name of 1-[2-(furan-2-yl)ethyl]-2-[[1-(2-methoxyethyl)cyclobutyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine (CID 110051186) is 1-[2-(furan-2-yl)ethyl]-2-[[1-(2-methoxyethyl)cyclobutyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine.
What is the SMILES notation for 1-[2-(furan-2-yl)ethyl]-2-[[1-(2-methoxyethyl)cyclobutyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine?
The canonical SMILES for 1-[2-(furan-2-yl)ethyl]-2-[[1-(2-methoxyethyl)cyclobutyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine is COCCC1(C/N=C(\NCCc2ccco2)NCCc2cccs2)CCC1.
What is the InChIKey of 1-[2-(furan-2-yl)ethyl]-2-[[1-(2-methoxyethyl)cyclobutyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine?
The InChIKey is AORYJJHRTFWTQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O2S/c1-25-15-11-21(9-4-10-21)17-24-20(22-12-7-18-5-2-14-26-18)23-13-8-19-6-3-16-27-19/h2-3,5-6,14,16H,4,7-13,15,17H2,1H3,(H2,22,23,24).
What are the key properties of 1-[2-(furan-2-yl)ethyl]-2-[[1-(2-methoxyethyl)cyclobutyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine?
1-[2-(furan-2-yl)ethyl]-2-[[1-(2-methoxyethyl)cyclobutyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine has a molecular weight of 389.57 g/mol, XLogP of 3.87, 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-[[1-(2-methoxyethyl)cyclobutyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine is sourced from PubChem (CID 110051186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).