1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide

C23H39IN4O2S — CID 109441448

IUPAC1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCN(c2ccccc2OC)C1)NC1CCCC(S(=O)CC)C1.I
InChIInChI=1S/C23H38N4O2S.HI/c1-4-24-23(26-19-9-8-10-20(15-19)30(28)5-2)25-16-18-13-14-27(17-18)21-11-6-7-12-22(21)29-3;/h6-7,11-12,18-20H,4-5,8-10,13-17H2,1-3H3,(H2,24,25,26);1H
InChIKeyLAALPGIFRQTNDC-UHFFFAOYSA-N
MW562.56 g/mol
LogP3.77
Rot. Bonds8

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

1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide (PubChem CID 109441448) has the molecular formula C23H39IN4O2S and a molecular weight of 562.56 g/mol. Its IUPAC name is 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
PubChem CID109441448
Molecular FormulaC23H39IN4O2S
Molecular Weight562.56 g/mol
Exact Mass562.18
IUPAC Name1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCN(c2ccccc2OC)C1)NC1CCCC(S(=O)CC)C1.I
InChIInChI=1S/C23H38N4O2S.HI/c1-4-24-23(26-19-9-8-10-20(15-19)30(28)5-2)25-16-18-13-14-27(17-18)21-11-6-7-12-22(21)29-3;/h6-7,11-12,18-20H,4-5,8-10,13-17H2,1-3H3,(H2,24,25,26);1H
InChIKeyLAALPGIFRQTNDC-UHFFFAOYSA-N
XLogP3.77
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.56
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

Analyze 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-ethylsulfinylcyclohexyl)-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine;hydroiodide
CID 109440190
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine
CID 109438697
1-ethyl-2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111529067
2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine
CID 109441423
1-butyl-3-ethyl-2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine
CID 111151684
2-[(2-cyclobutyloxyphenyl)methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide
CID 109441344
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(4-methylcyclohexyl)methyl]guanidine;hydroiodide
CID 109439382
1-(3-ethoxypropyl)-3-ethyl-2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine
CID 111222955
1-ethyl-2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109474899
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(4-methylcyclohexyl)methyl]guanidine
CID 109439383
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(2-methoxy-2-phenylethyl)guanidine;hydroiodide
CID 109437396
2-[(3-bromo-4-methoxyphenyl)methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide
CID 109438670

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide (CID 109441448) is 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide is CCN/C(=N\CC1CCN(c2ccccc2OC)C1)NC1CCCC(S(=O)CC)C1.I.
What is the InChIKey of 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide?
The InChIKey is LAALPGIFRQTNDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N4O2S.HI/c1-4-24-23(26-19-9-8-10-20(15-19)30(28)5-2)25-16-18-13-14-27(17-18)21-11-6-7-12-22(21)29-3;/h6-7,11-12,18-20H,4-5,8-10,13-17H2,1-3H3,(H2,24,25,26);1H.
What are the key properties of 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide?
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide has a molecular weight of 562.56 g/mol, XLogP of 3.77, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 109441448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).