1-[2-(furan-2-yl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]-2-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]guanidine

C22H32N4O4S — CID 110050520

IUPAC1-[2-(furan-2-yl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]-2-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]guanidine
SMILESCOc1ccc(CCN/C(=N/C[C@H]2CCCN2S(C)(=O)=O)NCCc2ccco2)cc1
InChIInChI=1S/C22H32N4O4S/c1-29-20-9-7-18(8-10-20)11-13-23-22(24-14-12-21-6-4-16-30-21)25-17-19-5-3-15-26(19)31(2,27)28/h4,6-10,16,19H,3,5,11-15,17H2,1-2H3,(H2,23,24,25)/t19-/m1/s1
InChIKeyISMODBWLCKPXMJ-LJQANCHMSA-N
MW448.59 g/mol
LogP2.03
Rot. Bonds10

About 1-[2-(furan-2-yl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]-2-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]guanidine

1-[2-(furan-2-yl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]-2-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]guanidine (PubChem CID 110050520) has the molecular formula C22H32N4O4S and a molecular weight of 448.59 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]-2-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]guanidine.

Molecular Properties

Compound Name1-[2-(furan-2-yl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]-2-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]guanidine
PubChem CID110050520
Molecular FormulaC22H32N4O4S
Molecular Weight448.59 g/mol
Exact Mass448.21
IUPAC Name1-[2-(furan-2-yl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]-2-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]guanidine
SMILESCOc1ccc(CCN/C(=N/C[C@H]2CCCN2S(C)(=O)=O)NCCc2ccco2)cc1
InChIInChI=1S/C22H32N4O4S/c1-29-20-9-7-18(8-10-20)11-13-23-22(24-14-12-21-6-4-16-30-21)25-17-19-5-3-15-26(19)31(2,27)28/h4,6-10,16,19H,3,5,11-15,17H2,1-2H3,(H2,23,24,25)/t19-/m1/s1
InChIKeyISMODBWLCKPXMJ-LJQANCHMSA-N
XLogP2.03
TPSA96.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.59
LogP ≤ 52.03
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

2-(cyclopropylmethyl)-1-[2-(furan-2-yl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111668789
1-[2-(furan-2-yl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111668725
2-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 110061585
1-[2-(furan-2-yl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]-2-propylguanidine
CID 111541292
1-[2-(furan-2-yl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]-2-(2-methylpropyl)guanidine
CID 111540305
1-[2-(furan-2-yl)ethyl]-3-(furan-2-ylmethyl)-2-[(4-methoxyphenyl)methyl]guanidine
CID 111491358
1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine
CID 111354746
1-[2-(furan-2-yl)ethyl]-2-(6-hydroxyhexyl)-3-[2-(4-methoxyphenyl)ethyl]guanidine
CID 110051730
N'-[2-(furan-2-yl)ethyl]-N-[2-(4-methoxyphenyl)ethyl]pyrrolidine-1-carboximidamide
CID 111492934
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]-2,3-bis[(4-methoxyphenyl)methyl]guanidine
CID 111768977
1-(2-ethoxyethyl)-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 111842213

Frequently Asked Questions

What is the IUPAC name of 1-[2-(furan-2-yl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]-2-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]guanidine?
The IUPAC name of 1-[2-(furan-2-yl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]-2-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]guanidine (CID 110050520) is 1-[2-(furan-2-yl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]-2-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]guanidine.
What is the SMILES notation for 1-[2-(furan-2-yl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]-2-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]guanidine?
The canonical SMILES for 1-[2-(furan-2-yl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]-2-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]guanidine is COc1ccc(CCN/C(=N/C[C@H]2CCCN2S(C)(=O)=O)NCCc2ccco2)cc1.
What is the InChIKey of 1-[2-(furan-2-yl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]-2-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]guanidine?
The InChIKey is ISMODBWLCKPXMJ-LJQANCHMSA-N. The full InChI is InChI=1S/C22H32N4O4S/c1-29-20-9-7-18(8-10-20)11-13-23-22(24-14-12-21-6-4-16-30-21)25-17-19-5-3-15-26(19)31(2,27)28/h4,6-10,16,19H,3,5,11-15,17H2,1-2H3,(H2,23,24,25)/t19-/m1/s1.
What are the key properties of 1-[2-(furan-2-yl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]-2-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]guanidine?
1-[2-(furan-2-yl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]-2-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]guanidine has a molecular weight of 448.59 g/mol, XLogP of 2.03, 10 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-[2-(4-methoxyphenyl)ethyl]-2-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]guanidine is sourced from PubChem (CID 110050520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).