1-(2-tert-butylsulfonylethyl)-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide

C21H37IN4O3S — CID 111573856

IUPAC1-(2-tert-butylsulfonylethyl)-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCS(=O)(=O)C(C)(C)C)NCC(c1ccccc1OC)N1CCCC1.I
InChIInChI=1S/C21H36N4O3S.HI/c1-21(2,3)29(26,27)15-12-23-20(22-4)24-16-18(25-13-8-9-14-25)17-10-6-7-11-19(17)28-5;/h6-7,10-11,18H,8-9,12-16H2,1-5H3,(H2,22,23,24);1H
InChIKeyUQQDKRMSLJDVLF-UHFFFAOYSA-N
MW552.52 g/mol
LogP2.83
Rot. Bonds8

About 1-(2-tert-butylsulfonylethyl)-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide

1-(2-tert-butylsulfonylethyl)-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide (PubChem CID 111573856) has the molecular formula C21H37IN4O3S and a molecular weight of 552.52 g/mol. Its IUPAC name is 1-(2-tert-butylsulfonylethyl)-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(2-tert-butylsulfonylethyl)-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
PubChem CID111573856
Molecular FormulaC21H37IN4O3S
Molecular Weight552.52 g/mol
Exact Mass552.16
IUPAC Name1-(2-tert-butylsulfonylethyl)-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCS(=O)(=O)C(C)(C)C)NCC(c1ccccc1OC)N1CCCC1.I
InChIInChI=1S/C21H36N4O3S.HI/c1-21(2,3)29(26,27)15-12-23-20(22-4)24-16-18(25-13-8-9-14-25)17-10-6-7-11-19(17)28-5;/h6-7,10-11,18H,8-9,12-16H2,1-5H3,(H2,22,23,24);1H
InChIKeyUQQDKRMSLJDVLF-UHFFFAOYSA-N
XLogP2.83
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.52
LogP ≤ 52.83
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'}, {'alert_name': 'iodine', '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
tert-butyl N-[2-[[N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111323156
1-(2-tert-butylsulfonylethyl)-3-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methylguanidine
CID 111573785
1-tert-butyl-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine
CID 110966240
1-(2-ethoxyethyl)-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111322523
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-[(E)-pent-3-enyl]guanidine;hydroiodide
CID 111587652
N-tert-butyl-2-[[N-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111385415
1-[(2-methoxyphenyl)methyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111216472
1-[2-(4-ethylpiperazin-1-yl)ethyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111322969
1-[7-(dimethylamino)heptyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111322399
1-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111029033

Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butylsulfonylethyl)-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-(2-tert-butylsulfonylethyl)-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide (CID 111573856) is 1-(2-tert-butylsulfonylethyl)-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-(2-tert-butylsulfonylethyl)-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-(2-tert-butylsulfonylethyl)-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCS(=O)(=O)C(C)(C)C)NCC(c1ccccc1OC)N1CCCC1.I.
What is the InChIKey of 1-(2-tert-butylsulfonylethyl)-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide?
The InChIKey is UQQDKRMSLJDVLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O3S.HI/c1-21(2,3)29(26,27)15-12-23-20(22-4)24-16-18(25-13-8-9-14-25)17-10-6-7-11-19(17)28-5;/h6-7,10-11,18H,8-9,12-16H2,1-5H3,(H2,22,23,24);1H.
What are the key properties of 1-(2-tert-butylsulfonylethyl)-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide?
1-(2-tert-butylsulfonylethyl)-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide has a molecular weight of 552.52 g/mol, XLogP of 2.83, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butylsulfonylethyl)-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111573856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).