1-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide

C24H42IN5OS — CID 109439448

IUPAC1-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
SMILESCCS(=O)C1CCCC(N/C(=N/C)NCCN2CCN(c3cccc(C)c3C)CC2)C1.I
InChIInChI=1S/C24H41N5OS.HI/c1-5-31(30)22-10-7-9-21(18-22)27-24(25-4)26-12-13-28-14-16-29(17-15-28)23-11-6-8-19(2)20(23)3;/h6,8,11,21-22H,5,7,9-10,12-18H2,1-4H3,(H2,25,26,27);1H
InChIKeyLNCSMLLVMZZILY-UHFFFAOYSA-N
MW575.61 g/mol
LogP3.29
Rot. Bonds7

About 1-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide

1-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide (PubChem CID 109439448) has the molecular formula C24H42IN5OS and a molecular weight of 575.61 g/mol. Its IUPAC name is 1-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
PubChem CID109439448
Molecular FormulaC24H42IN5OS
Molecular Weight575.61 g/mol
Exact Mass575.22
IUPAC Name1-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
SMILESCCS(=O)C1CCCC(N/C(=N/C)NCCN2CCN(c3cccc(C)c3C)CC2)C1.I
InChIInChI=1S/C24H41N5OS.HI/c1-5-31(30)22-10-7-9-21(18-22)27-24(25-4)26-12-13-28-14-16-29(17-15-28)23-11-6-8-19(2)20(23)3;/h6,8,11,21-22H,5,7,9-10,12-18H2,1-4H3,(H2,25,26,27);1H
InChIKeyLNCSMLLVMZZILY-UHFFFAOYSA-N
XLogP3.29
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.61
LogP ≤ 53.29
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'}

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Related Compounds

1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
CID 109438913
1-[2-(azepan-1-yl)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109438423
1-[2-(2,6-dimethylphenoxy)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
CID 109437714
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
CID 109441153
1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109441183
1-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-2-methyl-3-propylguanidine
CID 111833679
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
CID 109438248
1-(2-benzylsulfinylethyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
CID 109440042
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[2-(2,4,6-trimethylphenyl)ethyl]guanidine;hydroiodide
CID 109439424
1-[(2-ethylphenyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109437467
1-[2-(4-chlorophenyl)sulfanylethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109440663
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[2-methyl-2-(2-methylphenyl)propyl]guanidine
CID 109440215

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide (CID 109439448) is 1-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide is CCS(=O)C1CCCC(N/C(=N/C)NCCN2CCN(c3cccc(C)c3C)CC2)C1.I.
What is the InChIKey of 1-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide?
The InChIKey is LNCSMLLVMZZILY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41N5OS.HI/c1-5-31(30)22-10-7-9-21(18-22)27-24(25-4)26-12-13-28-14-16-29(17-15-28)23-11-6-8-19(2)20(23)3;/h6,8,11,21-22H,5,7,9-10,12-18H2,1-4H3,(H2,25,26,27);1H.
What are the key properties of 1-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide?
1-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide has a molecular weight of 575.61 g/mol, XLogP of 3.29, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 109439448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).