1-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine

C22H32N4O3S — CID 111614875

IUPAC1-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
SMILESCCN/C(=N\CC(c1ccco1)N1CCCC1)NCCc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C22H32N4O3S/c1-3-23-22(24-13-12-18-8-10-19(11-9-18)30(2,27)28)25-17-20(21-7-6-16-29-21)26-14-4-5-15-26/h6-11,16,20H,3-5,12-15,17H2,1-2H3,(H2,23,24,25)
InChIKeySSAVUHIEFJUCMP-UHFFFAOYSA-N
MW432.59 g/mol
LogP2.62
Rot. Bonds9

About 1-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine

1-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine (PubChem CID 111614875) has the molecular formula C22H32N4O3S and a molecular weight of 432.59 g/mol. Its IUPAC name is 1-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
PubChem CID111614875
Molecular FormulaC22H32N4O3S
Molecular Weight432.59 g/mol
Exact Mass432.22
IUPAC Name1-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
SMILESCCN/C(=N\CC(c1ccco1)N1CCCC1)NCCc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C22H32N4O3S/c1-3-23-22(24-13-12-18-8-10-19(11-9-18)30(2,27)28)25-17-20(21-7-6-16-29-21)26-14-4-5-15-26/h6-11,16,20H,3-5,12-15,17H2,1-2H3,(H2,23,24,25)
InChIKeySSAVUHIEFJUCMP-UHFFFAOYSA-N
XLogP2.62
TPSA86.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.59
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111008064
1-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-[3-(methanesulfonamido)propyl]guanidine
CID 111007635
2-[2-(diethylamino)-2-(furan-2-yl)ethyl]-1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111614457
1-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-[2-(3-hydroxyphenyl)ethyl]guanidine;hydroiodide
CID 111007718
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111008732
1-[3-(benzenesulfonyl)propyl]-3-ethyl-2-[2-(furan-2-yl)-2-piperidin-1-ylethyl]guanidine
CID 111303913
1-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-(2-methoxyethyl)guanidine
CID 110941478
1-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111008446
1-ethyl-2-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111304228
1-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111007996
3-[2-[[N-ethyl-N'-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111670635
1-ethyl-2-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111305062

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine?
The IUPAC name of 1-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine (CID 111614875) is 1-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine?
The canonical SMILES for 1-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine is CCN/C(=N\CC(c1ccco1)N1CCCC1)NCCc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 1-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine?
The InChIKey is SSAVUHIEFJUCMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O3S/c1-3-23-22(24-13-12-18-8-10-19(11-9-18)30(2,27)28)25-17-20(21-7-6-16-29-21)26-14-4-5-15-26/h6-11,16,20H,3-5,12-15,17H2,1-2H3,(H2,23,24,25).
What are the key properties of 1-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine?
1-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine has a molecular weight of 432.59 g/mol, XLogP of 2.62, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine is sourced from PubChem (CID 111614875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).