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

C20H25IN6O2S — CID 111614953

IUPAC1-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCc1ccc(S(C)(=O)=O)cc1)NCc1ccnc(-n2ccnc2)c1.I
InChIInChI=1S/C20H24N6O2S.HI/c1-21-20(24-10-7-16-3-5-18(6-4-16)29(2,27)28)25-14-17-8-9-23-19(13-17)26-12-11-22-15-26;/h3-6,8-9,11-13,15H,7,10,14H2,1-2H3,(H2,21,24,25);1H
InChIKeyMTHDDNPETPVXMK-UHFFFAOYSA-N
MW540.43 g/mol
LogP2.20
Rot. Bonds7

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

1-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide (PubChem CID 111614953) has the molecular formula C20H25IN6O2S and a molecular weight of 540.43 g/mol. Its IUPAC name is 1-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
PubChem CID111614953
Molecular FormulaC20H25IN6O2S
Molecular Weight540.43 g/mol
Exact Mass540.08
IUPAC Name1-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCc1ccc(S(C)(=O)=O)cc1)NCc1ccnc(-n2ccnc2)c1.I
InChIInChI=1S/C20H24N6O2S.HI/c1-21-20(24-10-7-16-3-5-18(6-4-16)29(2,27)28)25-14-17-8-9-23-19(13-17)26-12-11-22-15-26;/h3-6,8-9,11-13,15H,7,10,14H2,1-2H3,(H2,21,24,25);1H
InChIKeyMTHDDNPETPVXMK-UHFFFAOYSA-N
XLogP2.20
TPSA101.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.43
LogP ≤ 52.20
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-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-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-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111614705
1-[2-(4-fluorophenyl)ethyl]-3-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methylguanidine
CID 111229723
1-ethyl-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111613734
1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111613577
1-benzyl-3-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methylguanidine
CID 110952946
1-(3,3-diphenylpropyl)-3-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methylguanidine
CID 111233727
1-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methyl-3-(2-phenoxyethyl)guanidine
CID 111005179
1-(3-ethoxy-4-methylpentyl)-3-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methylguanidine
CID 111718548
1-[2-(4-fluorophenyl)ethyl]-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111229870
1-[2-(4-ethylphenyl)-2-methylpropyl]-3-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methylguanidine
CID 109465250
1-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine
CID 111653516
2-methyl-1-[2-(4-methylsulfonylphenyl)ethyl]-3-(naphthalen-2-ylmethyl)guanidine
CID 111613870

Frequently Asked Questions

What is the IUPAC name of 1-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide (CID 111614953) is 1-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide is C/N=C(\NCCc1ccc(S(C)(=O)=O)cc1)NCc1ccnc(-n2ccnc2)c1.I.
What is the InChIKey of 1-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide?
The InChIKey is MTHDDNPETPVXMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O2S.HI/c1-21-20(24-10-7-16-3-5-18(6-4-16)29(2,27)28)25-14-17-8-9-23-19(13-17)26-12-11-22-15-26;/h3-6,8-9,11-13,15H,7,10,14H2,1-2H3,(H2,21,24,25);1H.
What are the key properties of 1-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide?
1-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide has a molecular weight of 540.43 g/mol, XLogP of 2.20, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111614953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).