1-ethyl-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide

C21H27IN6O2S — CID 111613734

IUPAC1-ethyl-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccnc(-n2ccnc2)c1)NCCc1ccc(S(C)(=O)=O)cc1.I
InChIInChI=1S/C21H26N6O2S.HI/c1-3-23-21(25-11-8-17-4-6-19(7-5-17)30(2,28)29)26-15-18-9-10-24-20(14-18)27-13-12-22-16-27;/h4-7,9-10,12-14,16H,3,8,11,15H2,1-2H3,(H2,23,25,26);1H
InChIKeyJUPNBJSJCRPHBX-UHFFFAOYSA-N
MW554.46 g/mol
LogP2.59
Rot. Bonds8

About 1-ethyl-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide

1-ethyl-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide (PubChem CID 111613734) has the molecular formula C21H27IN6O2S and a molecular weight of 554.46 g/mol. Its IUPAC name is 1-ethyl-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
PubChem CID111613734
Molecular FormulaC21H27IN6O2S
Molecular Weight554.46 g/mol
Exact Mass554.10
IUPAC Name1-ethyl-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccnc(-n2ccnc2)c1)NCCc1ccc(S(C)(=O)=O)cc1.I
InChIInChI=1S/C21H26N6O2S.HI/c1-3-23-21(25-11-8-17-4-6-19(7-5-17)30(2,28)29)26-15-18-9-10-24-20(14-18)27-13-12-22-16-27;/h4-7,9-10,12-14,16H,3,8,11,15H2,1-2H3,(H2,23,25,26);1H
InChIKeyJUPNBJSJCRPHBX-UHFFFAOYSA-N
XLogP2.59
TPSA101.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.46
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3-[2-(4-methylsulfonylphenyl)ethyl]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-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]guanidine
CID 111230685
1-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111614953
1-ethyl-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
CID 111295951
1-ethyl-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3-(3-methylbutyl)guanidine
CID 110977717
1-ethyl-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3-[3-(4-propan-2-ylphenyl)propyl]guanidine
CID 111549293
1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111717929
1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111613157
1-ethyl-2-[(4-methylphenyl)methyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111614064
2-[[4-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111614832
1-ethyl-3-[(2-fluorophenyl)methyl]-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111266846
1-ethyl-3-[(1-ethylcyclobutyl)methyl]-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 109470851
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[(2-imidazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111845416

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide (CID 111613734) is 1-ethyl-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccnc(-n2ccnc2)c1)NCCc1ccc(S(C)(=O)=O)cc1.I.
What is the InChIKey of 1-ethyl-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide?
The InChIKey is JUPNBJSJCRPHBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O2S.HI/c1-3-23-21(25-11-8-17-4-6-19(7-5-17)30(2,28)29)26-15-18-9-10-24-20(14-18)27-13-12-22-16-27;/h4-7,9-10,12-14,16H,3,8,11,15H2,1-2H3,(H2,23,25,26);1H.
What are the key properties of 1-ethyl-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide?
1-ethyl-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide has a molecular weight of 554.46 g/mol, XLogP of 2.59, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111613734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).