1-[2-(furan-2-yl)ethyl]-3-[1-(2-methoxyphenyl)pyrrolidin-3-yl]-2-(2-methylsulfanylethyl)guanidine

C21H30N4O2S — CID 110059224

IUPAC1-[2-(furan-2-yl)ethyl]-3-[1-(2-methoxyphenyl)pyrrolidin-3-yl]-2-(2-methylsulfanylethyl)guanidine
SMILESCOc1ccccc1N1CCC(N/C(=N/CCSC)NCCc2ccco2)C1
InChIInChI=1S/C21H30N4O2S/c1-26-20-8-4-3-7-19(20)25-13-10-17(16-25)24-21(23-12-15-28-2)22-11-9-18-6-5-14-27-18/h3-8,14,17H,9-13,15-16H2,1-2H3,(H2,22,23,24)
InChIKeyCXSJFAYJXUIPSY-UHFFFAOYSA-N
MW402.56 g/mol
LogP3.01
Rot. Bonds9

About 1-[2-(furan-2-yl)ethyl]-3-[1-(2-methoxyphenyl)pyrrolidin-3-yl]-2-(2-methylsulfanylethyl)guanidine

1-[2-(furan-2-yl)ethyl]-3-[1-(2-methoxyphenyl)pyrrolidin-3-yl]-2-(2-methylsulfanylethyl)guanidine (PubChem CID 110059224) has the molecular formula C21H30N4O2S and a molecular weight of 402.56 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)ethyl]-3-[1-(2-methoxyphenyl)pyrrolidin-3-yl]-2-(2-methylsulfanylethyl)guanidine.

Molecular Properties

Compound Name1-[2-(furan-2-yl)ethyl]-3-[1-(2-methoxyphenyl)pyrrolidin-3-yl]-2-(2-methylsulfanylethyl)guanidine
PubChem CID110059224
Molecular FormulaC21H30N4O2S
Molecular Weight402.56 g/mol
Exact Mass402.21
IUPAC Name1-[2-(furan-2-yl)ethyl]-3-[1-(2-methoxyphenyl)pyrrolidin-3-yl]-2-(2-methylsulfanylethyl)guanidine
SMILESCOc1ccccc1N1CCC(N/C(=N/CCSC)NCCc2ccco2)C1
InChIInChI=1S/C21H30N4O2S/c1-26-20-8-4-3-7-19(20)25-13-10-17(16-25)24-21(23-12-15-28-2)22-11-9-18-6-5-14-27-18/h3-8,14,17H,9-13,15-16H2,1-2H3,(H2,22,23,24)
InChIKeyCXSJFAYJXUIPSY-UHFFFAOYSA-N
XLogP3.01
TPSA62.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.56
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

1-[2-(furan-2-yl)ethyl]-3-[1-(2-methoxyphenyl)pyrrolidin-3-yl]-2-(oxan-2-ylmethyl)guanidine;hydroiodide
CID 110059245
1-[2-(furan-2-yl)ethyl]-3-[1-(3-methoxypropanoyl)piperidin-4-yl]-2-(2-methylsulfanylethyl)guanidine
CID 110060330
1-[1-(2-fluorophenyl)piperidin-3-yl]-3-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)guanidine;hydroiodide
CID 110061109
1-[2-(furan-2-yl)ethyl]-2-(2-methylsulfanylethyl)-3-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]guanidine
CID 110056586
2-benzyl-1-[2-(furan-2-yl)ethyl]-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111909919
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)guanidine
CID 110057228
1-[1-(3-chloro-2-pyridinyl)pyrrolidin-3-yl]-3-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)guanidine
CID 110059312
1-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-3-(1-pyridin-2-ylpyrrolidin-3-yl)guanidine
CID 110060946
N-[2-(furan-2-yl)ethyl]-4-(2-methoxyphenyl)-N'-propylpiperazine-1-carboximidamide
CID 110053292
1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111921491
1-(3-ethylsulfinylcyclohexyl)-3-[2-(furan-2-yl)ethyl]-2-(2-methylsulfanylethyl)guanidine
CID 110057046
N-[2-(furan-2-yl)ethyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111133688

Frequently Asked Questions

What is the IUPAC name of 1-[2-(furan-2-yl)ethyl]-3-[1-(2-methoxyphenyl)pyrrolidin-3-yl]-2-(2-methylsulfanylethyl)guanidine?
The IUPAC name of 1-[2-(furan-2-yl)ethyl]-3-[1-(2-methoxyphenyl)pyrrolidin-3-yl]-2-(2-methylsulfanylethyl)guanidine (CID 110059224) is 1-[2-(furan-2-yl)ethyl]-3-[1-(2-methoxyphenyl)pyrrolidin-3-yl]-2-(2-methylsulfanylethyl)guanidine.
What is the SMILES notation for 1-[2-(furan-2-yl)ethyl]-3-[1-(2-methoxyphenyl)pyrrolidin-3-yl]-2-(2-methylsulfanylethyl)guanidine?
The canonical SMILES for 1-[2-(furan-2-yl)ethyl]-3-[1-(2-methoxyphenyl)pyrrolidin-3-yl]-2-(2-methylsulfanylethyl)guanidine is COc1ccccc1N1CCC(N/C(=N/CCSC)NCCc2ccco2)C1.
What is the InChIKey of 1-[2-(furan-2-yl)ethyl]-3-[1-(2-methoxyphenyl)pyrrolidin-3-yl]-2-(2-methylsulfanylethyl)guanidine?
The InChIKey is CXSJFAYJXUIPSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O2S/c1-26-20-8-4-3-7-19(20)25-13-10-17(16-25)24-21(23-12-15-28-2)22-11-9-18-6-5-14-27-18/h3-8,14,17H,9-13,15-16H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-[2-(furan-2-yl)ethyl]-3-[1-(2-methoxyphenyl)pyrrolidin-3-yl]-2-(2-methylsulfanylethyl)guanidine?
1-[2-(furan-2-yl)ethyl]-3-[1-(2-methoxyphenyl)pyrrolidin-3-yl]-2-(2-methylsulfanylethyl)guanidine has a molecular weight of 402.56 g/mol, XLogP of 3.01, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(furan-2-yl)ethyl]-3-[1-(2-methoxyphenyl)pyrrolidin-3-yl]-2-(2-methylsulfanylethyl)guanidine is sourced from PubChem (CID 110059224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).