1-(3-ethyl-2-pyrrolidin-1-ylpentyl)-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide

C22H39IN4O2S — CID 111613236

IUPAC1-(3-ethyl-2-pyrrolidin-1-ylpentyl)-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
SMILESCCC(CC)C(CN/C(=N\C)NCCc1ccc(S(C)(=O)=O)cc1)N1CCCC1.I
InChIInChI=1S/C22H38N4O2S.HI/c1-5-19(6-2)21(26-15-7-8-16-26)17-25-22(23-3)24-14-13-18-9-11-20(12-10-18)29(4,27)28;/h9-12,19,21H,5-8,13-17H2,1-4H3,(H2,23,24,25);1H
InChIKeyVJKDRSQBZNKVGB-UHFFFAOYSA-N
MW550.55 g/mol
LogP3.32
Rot. Bonds10

About 1-(3-ethyl-2-pyrrolidin-1-ylpentyl)-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide

1-(3-ethyl-2-pyrrolidin-1-ylpentyl)-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide (PubChem CID 111613236) has the molecular formula C22H39IN4O2S and a molecular weight of 550.55 g/mol. Its IUPAC name is 1-(3-ethyl-2-pyrrolidin-1-ylpentyl)-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-ethyl-2-pyrrolidin-1-ylpentyl)-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
PubChem CID111613236
Molecular FormulaC22H39IN4O2S
Molecular Weight550.55 g/mol
Exact Mass550.18
IUPAC Name1-(3-ethyl-2-pyrrolidin-1-ylpentyl)-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
SMILESCCC(CC)C(CN/C(=N\C)NCCc1ccc(S(C)(=O)=O)cc1)N1CCCC1.I
InChIInChI=1S/C22H38N4O2S.HI/c1-5-19(6-2)21(26-15-7-8-16-26)17-25-22(23-3)24-14-13-18-9-11-20(12-10-18)29(4,27)28;/h9-12,19,21H,5-8,13-17H2,1-4H3,(H2,23,24,25);1H
InChIKeyVJKDRSQBZNKVGB-UHFFFAOYSA-N
XLogP3.32
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.55
LogP ≤ 53.32
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

2-methyl-1-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111613349
1-(2-ethylhexyl)-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111613242
3-[2-[[N-(3-ethyl-2-pyrrolidin-1-ylpentyl)-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111631518
1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111614794
1-[2-[cyclopropyl(methyl)amino]propyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111614290
1-(2-ethoxyethyl)-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111614093
N-[4-[2-[[N-[2-(azepan-1-yl)-3-methylbutyl]-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide
CID 111937469
4-[[[N-(3-ethyl-2-pyrrolidin-1-ylpentyl)-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111873539
1-(3-ethyl-2-pyrrolidin-1-ylpentyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111344772
1-(3-ethyl-2-pyrrolidin-1-ylpentyl)-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 110942591
N-butan-2-yl-4-[[[N'-methyl-N-[2-(4-methylsulfonylphenyl)ethyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111613427
2-methyl-1-[2-(4-methylsulfonylphenyl)ethyl]-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine
CID 111613281

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethyl-2-pyrrolidin-1-ylpentyl)-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-ethyl-2-pyrrolidin-1-ylpentyl)-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide (CID 111613236) is 1-(3-ethyl-2-pyrrolidin-1-ylpentyl)-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-ethyl-2-pyrrolidin-1-ylpentyl)-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-ethyl-2-pyrrolidin-1-ylpentyl)-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide is CCC(CC)C(CN/C(=N\C)NCCc1ccc(S(C)(=O)=O)cc1)N1CCCC1.I.
What is the InChIKey of 1-(3-ethyl-2-pyrrolidin-1-ylpentyl)-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide?
The InChIKey is VJKDRSQBZNKVGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N4O2S.HI/c1-5-19(6-2)21(26-15-7-8-16-26)17-25-22(23-3)24-14-13-18-9-11-20(12-10-18)29(4,27)28;/h9-12,19,21H,5-8,13-17H2,1-4H3,(H2,23,24,25);1H.
What are the key properties of 1-(3-ethyl-2-pyrrolidin-1-ylpentyl)-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide?
1-(3-ethyl-2-pyrrolidin-1-ylpentyl)-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide has a molecular weight of 550.55 g/mol, XLogP of 3.32, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethyl-2-pyrrolidin-1-ylpentyl)-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111613236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).