1-ethyl-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(3-methylsulfanylpropyl)guanidine;hydroiodide

C20H35IN4OS — CID 111785446

IUPAC1-ethyl-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(3-methylsulfanylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(c1cccc(OC)c1)N1CCCC1)NCCCSC.I
InChIInChI=1S/C20H34N4OS.HI/c1-4-21-20(22-11-8-14-26-3)23-16-19(24-12-5-6-13-24)17-9-7-10-18(15-17)25-2;/h7,9-10,15,19H,4-6,8,11-14,16H2,1-3H3,(H2,21,22,23);1H
InChIKeyZGJXHCXWEFXVNJ-UHFFFAOYSA-N
MW506.50 g/mol
LogP3.76
Rot. Bonds10

About 1-ethyl-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(3-methylsulfanylpropyl)guanidine;hydroiodide

1-ethyl-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(3-methylsulfanylpropyl)guanidine;hydroiodide (PubChem CID 111785446) has the molecular formula C20H35IN4OS and a molecular weight of 506.50 g/mol. Its IUPAC name is 1-ethyl-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(3-methylsulfanylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(3-methylsulfanylpropyl)guanidine;hydroiodide
PubChem CID111785446
Molecular FormulaC20H35IN4OS
Molecular Weight506.50 g/mol
Exact Mass506.16
IUPAC Name1-ethyl-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(3-methylsulfanylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(c1cccc(OC)c1)N1CCCC1)NCCCSC.I
InChIInChI=1S/C20H34N4OS.HI/c1-4-21-20(22-11-8-14-26-3)23-16-19(24-12-5-6-13-24)17-9-7-10-18(15-17)25-2;/h7,9-10,15,19H,4-6,8,11-14,16H2,1-3H3,(H2,21,22,23);1H
InChIKeyZGJXHCXWEFXVNJ-UHFFFAOYSA-N
XLogP3.76
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.50
LogP ≤ 53.76
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1,3-diethyl-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 110924791
1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111346824
1-ethyl-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine
CID 111347041
ethyl 4-[[N-ethyl-N'-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]butanoate
CID 111347245
1-ethyl-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111346921
1-ethyl-3-[3-(4-hydroxypiperidin-1-yl)propyl]-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine
CID 111346933
1-ethyl-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(2-morpholin-4-ylethyl)guanidine
CID 111187745
1-cyclopentyl-3-ethyl-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine
CID 110991711
1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-ethyl-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111766346
1-ethyl-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide
CID 111796364
1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111516552
1-ethyl-3-[2-(4-fluorophenyl)-2-hydroxyethyl]-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111346942

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(3-methylsulfanylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(3-methylsulfanylpropyl)guanidine;hydroiodide (CID 111785446) is 1-ethyl-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(3-methylsulfanylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(3-methylsulfanylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(3-methylsulfanylpropyl)guanidine;hydroiodide is CCN/C(=N\CC(c1cccc(OC)c1)N1CCCC1)NCCCSC.I.
What is the InChIKey of 1-ethyl-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(3-methylsulfanylpropyl)guanidine;hydroiodide?
The InChIKey is ZGJXHCXWEFXVNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4OS.HI/c1-4-21-20(22-11-8-14-26-3)23-16-19(24-12-5-6-13-24)17-9-7-10-18(15-17)25-2;/h7,9-10,15,19H,4-6,8,11-14,16H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of 1-ethyl-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(3-methylsulfanylpropyl)guanidine;hydroiodide?
1-ethyl-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(3-methylsulfanylpropyl)guanidine;hydroiodide has a molecular weight of 506.50 g/mol, XLogP of 3.76, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(3-methylsulfanylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111785446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).