1-ethyl-2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine

C21H36N4O4S — CID 111515859

IUPAC1-ethyl-2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine
SMILESCCN/C(=N\CC(c1ccccc1OC)N1CCCC1)NCCOCCS(C)(=O)=O
InChIInChI=1S/C21H36N4O4S/c1-4-22-21(23-11-14-29-15-16-30(3,26)27)24-17-19(25-12-7-8-13-25)18-9-5-6-10-20(18)28-2/h5-6,9-10,19H,4,7-8,11-17H2,1-3H3,(H2,22,23,24)
InChIKeyPZQACIYFBNBBLY-UHFFFAOYSA-N
MW440.61 g/mol
LogP1.45
Rot. Bonds12

About 1-ethyl-2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine

1-ethyl-2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine (PubChem CID 111515859) has the molecular formula C21H36N4O4S and a molecular weight of 440.61 g/mol. Its IUPAC name is 1-ethyl-2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine
PubChem CID111515859
Molecular FormulaC21H36N4O4S
Molecular Weight440.61 g/mol
Exact Mass440.25
IUPAC Name1-ethyl-2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine
SMILESCCN/C(=N\CC(c1ccccc1OC)N1CCCC1)NCCOCCS(C)(=O)=O
InChIInChI=1S/C21H36N4O4S/c1-4-22-21(23-11-14-29-15-16-30(3,26)27)24-17-19(25-12-7-8-13-25)18-9-5-6-10-20(18)28-2/h5-6,9-10,19H,4,7-8,11-17H2,1-3H3,(H2,22,23,24)
InChIKeyPZQACIYFBNBBLY-UHFFFAOYSA-N
XLogP1.45
TPSA92.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.61
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
CID 111515850
1-ethyl-2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(3-pyrrolidin-1-ylpropyl)guanidine
CID 111322832
N-[2-[[N-ethyl-N'-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]ethyl]benzamide
CID 111322846
N-[2-[[N-ethyl-N'-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111927473
1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethyl-2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine
CID 111322994
1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
CID 111512679
1-ethyl-2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111194557
1-ethyl-2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(2-pyridin-3-ylethyl)guanidine
CID 111323152
1-ethyl-2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine
CID 111322450
N-[2-[[N-ethyl-N'-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide
CID 111322763
1-cyclopropyl-3-ethyl-2-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]guanidine;hydroiodide
CID 110987955
1-ethyl-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 111291496

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine?
The IUPAC name of 1-ethyl-2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine (CID 111515859) is 1-ethyl-2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine?
The canonical SMILES for 1-ethyl-2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine is CCN/C(=N\CC(c1ccccc1OC)N1CCCC1)NCCOCCS(C)(=O)=O.
What is the InChIKey of 1-ethyl-2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine?
The InChIKey is PZQACIYFBNBBLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O4S/c1-4-22-21(23-11-14-29-15-16-30(3,26)27)24-17-19(25-12-7-8-13-25)18-9-5-6-10-20(18)28-2/h5-6,9-10,19H,4,7-8,11-17H2,1-3H3,(H2,22,23,24).
What are the key properties of 1-ethyl-2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine?
1-ethyl-2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine has a molecular weight of 440.61 g/mol, XLogP of 1.45, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine is sourced from PubChem (CID 111515859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).