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

C20H35IN4O4S — CID 111515850

IUPAC1-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCOCCS(C)(=O)=O)NCC(c1ccccc1OC)N1CCCC1.I
InChIInChI=1S/C20H34N4O4S.HI/c1-21-20(22-10-13-28-14-15-29(3,25)26)23-16-18(24-11-6-7-12-24)17-8-4-5-9-19(17)27-2;/h4-5,8-9,18H,6-7,10-16H2,1-3H3,(H2,21,22,23);1H
InChIKeyPEOUUTWYDGZTNK-UHFFFAOYSA-N
MW554.50 g/mol
LogP1.68
Rot. Bonds11

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

1-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide (PubChem CID 111515850) has the molecular formula C20H35IN4O4S and a molecular weight of 554.50 g/mol. Its IUPAC name is 1-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
PubChem CID111515850
Molecular FormulaC20H35IN4O4S
Molecular Weight554.50 g/mol
Exact Mass554.14
IUPAC Name1-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCOCCS(C)(=O)=O)NCC(c1ccccc1OC)N1CCCC1.I
InChIInChI=1S/C20H34N4O4S.HI/c1-21-20(22-10-13-28-14-15-29(3,25)26)23-16-18(24-11-6-7-12-24)17-8-4-5-9-19(17)27-2;/h4-5,8-9,18H,6-7,10-16H2,1-3H3,(H2,21,22,23);1H
InChIKeyPEOUUTWYDGZTNK-UHFFFAOYSA-N
XLogP1.68
TPSA92.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.50
LogP ≤ 51.68
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-(2-ethoxyethyl)-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111322523
1-(2-tert-butylsulfonylethyl)-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111573856
1-ethyl-2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine
CID 111515859
1-[3-(cyclopropylmethoxy)propyl]-3-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111392888
1-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(E)-pent-3-enyl]guanidine;hydroiodide
CID 111587652
1-[(2-methoxyphenyl)methyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111216472
1-[7-(dimethylamino)heptyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111322399
1-[2-(4-ethylpiperazin-1-yl)ethyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111322969
tert-butyl N-[2-[[N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111323156
1-(2-methoxy-2-methylpropyl)-3-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methylguanidine
CID 111605255
1-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111029033
1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111322569

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide (CID 111515850) is 1-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide is C/N=C(\NCCOCCS(C)(=O)=O)NCC(c1ccccc1OC)N1CCCC1.I.
What is the InChIKey of 1-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide?
The InChIKey is PEOUUTWYDGZTNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O4S.HI/c1-21-20(22-10-13-28-14-15-29(3,25)26)23-16-18(24-11-6-7-12-24)17-8-4-5-9-19(17)27-2;/h4-5,8-9,18H,6-7,10-16H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of 1-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide?
1-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide has a molecular weight of 554.50 g/mol, XLogP of 1.68, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111515850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).