1-ethyl-2-[(3-methylphenyl)methyl]-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide

C21H31IN4O2S2 — CID 111900278

IUPAC1-ethyl-2-[(3-methylphenyl)methyl]-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(C)c1)NCc1ccc(S(=O)(=O)N2CCCCC2)s1.I
InChIInChI=1S/C21H30N4O2S2.HI/c1-3-22-21(23-15-18-9-7-8-17(2)14-18)24-16-19-10-11-20(28-19)29(26,27)25-12-5-4-6-13-25;/h7-11,14H,3-6,12-13,15-16H2,1-2H3,(H2,22,23,24);1H
InChIKeyGHEQNPAPUUECCO-UHFFFAOYSA-N
MW562.54 g/mol
LogP4.10
Rot. Bonds7

About 1-ethyl-2-[(3-methylphenyl)methyl]-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide

1-ethyl-2-[(3-methylphenyl)methyl]-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide (PubChem CID 111900278) has the molecular formula C21H31IN4O2S2 and a molecular weight of 562.54 g/mol. Its IUPAC name is 1-ethyl-2-[(3-methylphenyl)methyl]-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(3-methylphenyl)methyl]-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide
PubChem CID111900278
Molecular FormulaC21H31IN4O2S2
Molecular Weight562.54 g/mol
Exact Mass562.09
IUPAC Name1-ethyl-2-[(3-methylphenyl)methyl]-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(C)c1)NCc1ccc(S(=O)(=O)N2CCCCC2)s1.I
InChIInChI=1S/C21H30N4O2S2.HI/c1-3-22-21(23-15-18-9-7-8-17(2)14-18)24-16-19-10-11-20(28-19)29(26,27)25-12-5-4-6-13-25;/h7-11,14H,3-6,12-13,15-16H2,1-2H3,(H2,22,23,24);1H
InChIKeyGHEQNPAPUUECCO-UHFFFAOYSA-N
XLogP4.10
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.54
LogP ≤ 54.10
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-ethyl-2-[(3-fluorophenyl)methyl]-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111876716
1-ethyl-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]-3-propylguanidine;hydroiodide
CID 111227506
1-butyl-3-ethyl-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111149835
N-[(3-methylphenyl)methyl]-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide
CID 37430896
1-ethyl-3-pentyl-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine
CID 111128601
1-butan-2-yl-3-ethyl-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 110944017
1-ethyl-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111350297
2-benzyl-1,1-dimethyl-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine
CID 111038621
2-benzyl-1-ethyl-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 110954073
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111175928
1-ethyl-2-[(3-methylphenyl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111900452
1-(3-ethoxypropyl)-3-ethyl-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine
CID 111224019

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(3-methylphenyl)methyl]-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(3-methylphenyl)methyl]-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide (CID 111900278) is 1-ethyl-2-[(3-methylphenyl)methyl]-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(3-methylphenyl)methyl]-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(3-methylphenyl)methyl]-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccc(C)c1)NCc1ccc(S(=O)(=O)N2CCCCC2)s1.I.
What is the InChIKey of 1-ethyl-2-[(3-methylphenyl)methyl]-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide?
The InChIKey is GHEQNPAPUUECCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O2S2.HI/c1-3-22-21(23-15-18-9-7-8-17(2)14-18)24-16-19-10-11-20(28-19)29(26,27)25-12-5-4-6-13-25;/h7-11,14H,3-6,12-13,15-16H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of 1-ethyl-2-[(3-methylphenyl)methyl]-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide?
1-ethyl-2-[(3-methylphenyl)methyl]-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 562.54 g/mol, XLogP of 4.10, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(3-methylphenyl)methyl]-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111900278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).