2-[2-(furan-2-yl)ethyl]-1-(2-phenylsulfanylethyl)-3-(1-propanoylpyrrolidin-3-yl)guanidine

C22H30N4O2S — CID 110059906

IUPAC2-[2-(furan-2-yl)ethyl]-1-(2-phenylsulfanylethyl)-3-(1-propanoylpyrrolidin-3-yl)guanidine
SMILESCCC(=O)N1CCC(N/C(=N/CCc2ccco2)NCCSc2ccccc2)C1
InChIInChI=1S/C22H30N4O2S/c1-2-21(27)26-14-11-18(17-26)25-22(23-12-10-19-7-6-15-28-19)24-13-16-29-20-8-4-3-5-9-20/h3-9,15,18H,2,10-14,16-17H2,1H3,(H2,23,24,25)
InChIKeyXPIFBWORRYZONS-UHFFFAOYSA-N
MW414.58 g/mol
LogP3.16
Rot. Bonds9

About 2-[2-(furan-2-yl)ethyl]-1-(2-phenylsulfanylethyl)-3-(1-propanoylpyrrolidin-3-yl)guanidine

2-[2-(furan-2-yl)ethyl]-1-(2-phenylsulfanylethyl)-3-(1-propanoylpyrrolidin-3-yl)guanidine (PubChem CID 110059906) has the molecular formula C22H30N4O2S and a molecular weight of 414.58 g/mol. Its IUPAC name is 2-[2-(furan-2-yl)ethyl]-1-(2-phenylsulfanylethyl)-3-(1-propanoylpyrrolidin-3-yl)guanidine.

Molecular Properties

Compound Name2-[2-(furan-2-yl)ethyl]-1-(2-phenylsulfanylethyl)-3-(1-propanoylpyrrolidin-3-yl)guanidine
PubChem CID110059906
Molecular FormulaC22H30N4O2S
Molecular Weight414.58 g/mol
Exact Mass414.21
IUPAC Name2-[2-(furan-2-yl)ethyl]-1-(2-phenylsulfanylethyl)-3-(1-propanoylpyrrolidin-3-yl)guanidine
SMILESCCC(=O)N1CCC(N/C(=N/CCc2ccco2)NCCSc2ccccc2)C1
InChIInChI=1S/C22H30N4O2S/c1-2-21(27)26-14-11-18(17-26)25-22(23-12-10-19-7-6-15-28-19)24-13-16-29-20-8-4-3-5-9-20/h3-9,15,18H,2,10-14,16-17H2,1H3,(H2,23,24,25)
InChIKeyXPIFBWORRYZONS-UHFFFAOYSA-N
XLogP3.16
TPSA69.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.58
LogP ≤ 53.16
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'}

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Related Compounds

2-[2-(furan-2-yl)ethyl]-1-(2-phenylethyl)-3-(1-propanoylpyrrolidin-3-yl)guanidine;hydroiodide
CID 110059891
methyl 4-[[N'-[2-(furan-2-yl)ethyl]-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 110055243
2-[2-(furan-2-yl)ethyl]-1-(1-phenylethyl)-3-(1-propanoylpyrrolidin-3-yl)guanidine;hydroiodide
CID 110059913
1-cyclohexyl-2-[2-(furan-2-yl)ethyl]-3-(1-propanoylpyrrolidin-3-yl)guanidine;hydroiodide
CID 110059883
1-[2-(furan-2-yl)ethyl]-2-[3-(N-methylanilino)propyl]-3-(1-propanoylpyrrolidin-3-yl)guanidine;hydroiodide
CID 110059911
1-(2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-[2-(furan-2-yl)ethyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 110055799
1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(furan-2-yl)ethyl]-3-(1-propanoylpyrrolidin-3-yl)guanidine;hydroiodide
CID 110059929
1-[2-(furan-2-yl)ethyl]-3-[1-(3-methoxypropanoyl)piperidin-4-yl]-2-(2-methylsulfanylethyl)guanidine
CID 110060330
N-[3-[[[2-(furan-2-yl)ethylamino]-(2-phenylsulfanylethylamino)methylidene]amino]propyl]acetamide
CID 111842352
methyl 4-[[N-[2-(furan-2-yl)ethyl]-N'-(2-methoxyethyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 110055218
1-[1-(2-ethylbutanoyl)piperidin-4-yl]-3-[2-(furan-2-yl)ethyl]-2-propylguanidine
CID 110054598
2-[2-(furan-2-yl)ethyl]-1-(2-phenylsulfanylethyl)-3-prop-2-enylguanidine;hydroiodide
CID 136920682

Frequently Asked Questions

What is the IUPAC name of 2-[2-(furan-2-yl)ethyl]-1-(2-phenylsulfanylethyl)-3-(1-propanoylpyrrolidin-3-yl)guanidine?
The IUPAC name of 2-[2-(furan-2-yl)ethyl]-1-(2-phenylsulfanylethyl)-3-(1-propanoylpyrrolidin-3-yl)guanidine (CID 110059906) is 2-[2-(furan-2-yl)ethyl]-1-(2-phenylsulfanylethyl)-3-(1-propanoylpyrrolidin-3-yl)guanidine.
What is the SMILES notation for 2-[2-(furan-2-yl)ethyl]-1-(2-phenylsulfanylethyl)-3-(1-propanoylpyrrolidin-3-yl)guanidine?
The canonical SMILES for 2-[2-(furan-2-yl)ethyl]-1-(2-phenylsulfanylethyl)-3-(1-propanoylpyrrolidin-3-yl)guanidine is CCC(=O)N1CCC(N/C(=N/CCc2ccco2)NCCSc2ccccc2)C1.
What is the InChIKey of 2-[2-(furan-2-yl)ethyl]-1-(2-phenylsulfanylethyl)-3-(1-propanoylpyrrolidin-3-yl)guanidine?
The InChIKey is XPIFBWORRYZONS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O2S/c1-2-21(27)26-14-11-18(17-26)25-22(23-12-10-19-7-6-15-28-19)24-13-16-29-20-8-4-3-5-9-20/h3-9,15,18H,2,10-14,16-17H2,1H3,(H2,23,24,25).
What are the key properties of 2-[2-(furan-2-yl)ethyl]-1-(2-phenylsulfanylethyl)-3-(1-propanoylpyrrolidin-3-yl)guanidine?
2-[2-(furan-2-yl)ethyl]-1-(2-phenylsulfanylethyl)-3-(1-propanoylpyrrolidin-3-yl)guanidine has a molecular weight of 414.58 g/mol, XLogP of 3.16, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(furan-2-yl)ethyl]-1-(2-phenylsulfanylethyl)-3-(1-propanoylpyrrolidin-3-yl)guanidine is sourced from PubChem (CID 110059906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).