1-ethyl-3-[(2-methylphenyl)methyl]-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide

C22H31IN4O2S — CID 111359958

IUPAC1-ethyl-3-[(2-methylphenyl)methyl]-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(S(=O)(=O)N2CCCC2)cc1)NCc1ccccc1C.I
InChIInChI=1S/C22H30N4O2S.HI/c1-3-23-22(25-17-20-9-5-4-8-18(20)2)24-16-19-10-12-21(13-11-19)29(27,28)26-14-6-7-15-26;/h4-5,8-13H,3,6-7,14-17H2,1-2H3,(H2,23,24,25);1H
InChIKeyKXLMSTAUQIECFE-UHFFFAOYSA-N
MW542.49 g/mol
LogP3.65
Rot. Bonds7

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

1-ethyl-3-[(2-methylphenyl)methyl]-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111359958) has the molecular formula C22H31IN4O2S and a molecular weight of 542.49 g/mol. Its IUPAC name is 1-ethyl-3-[(2-methylphenyl)methyl]-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[(2-methylphenyl)methyl]-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
PubChem CID111359958
Molecular FormulaC22H31IN4O2S
Molecular Weight542.49 g/mol
Exact Mass542.12
IUPAC Name1-ethyl-3-[(2-methylphenyl)methyl]-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(S(=O)(=O)N2CCCC2)cc1)NCc1ccccc1C.I
InChIInChI=1S/C22H30N4O2S.HI/c1-3-23-22(25-17-20-9-5-4-8-18(20)2)24-16-19-10-12-21(13-11-19)29(27,28)26-14-6-7-15-26;/h4-5,8-13H,3,6-7,14-17H2,1-2H3,(H2,23,24,25);1H
InChIKeyKXLMSTAUQIECFE-UHFFFAOYSA-N
XLogP3.65
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.49
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-benzyl-1-ethyl-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 110954073
2-methyl-1-[(2-methylphenyl)methyl]-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111360211
1-[(2,5-difluorophenyl)methyl]-3-ethyl-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111902212
1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111362154
1-ethyl-3-[(4-fluorophenyl)methyl]-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111232179
2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[(2-methylphenyl)methyl]guanidine
CID 111359949
1-ethyl-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111258723
1-ethyl-3-(furan-2-ylmethyl)-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
CID 110937740
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 109431990
1-ethyl-3-prop-2-enyl-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
CID 110980901
1-butan-2-yl-3-ethyl-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 110944133
1-(cyclopropylmethyl)-3-ethyl-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111868332

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(2-methylphenyl)methyl]-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[(2-methylphenyl)methyl]-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide (CID 111359958) is 1-ethyl-3-[(2-methylphenyl)methyl]-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[(2-methylphenyl)methyl]-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[(2-methylphenyl)methyl]-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(S(=O)(=O)N2CCCC2)cc1)NCc1ccccc1C.I.
What is the InChIKey of 1-ethyl-3-[(2-methylphenyl)methyl]-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is KXLMSTAUQIECFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O2S.HI/c1-3-23-22(25-17-20-9-5-4-8-18(20)2)24-16-19-10-12-21(13-11-19)29(27,28)26-14-6-7-15-26;/h4-5,8-13H,3,6-7,14-17H2,1-2H3,(H2,23,24,25);1H.
What are the key properties of 1-ethyl-3-[(2-methylphenyl)methyl]-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide?
1-ethyl-3-[(2-methylphenyl)methyl]-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 542.49 g/mol, XLogP of 3.65, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(2-methylphenyl)methyl]-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111359958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).