2-methyl-1-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide

C21H31IN4O3S — CID 111614766

IUPAC2-methyl-1-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCCn1c(C)cccc1=O)NCCc1ccc(S(C)(=O)=O)cc1.I
InChIInChI=1S/C21H30N4O3S.HI/c1-17-7-6-8-20(26)25(17)16-5-4-14-23-21(22-2)24-15-13-18-9-11-19(12-10-18)29(3,27)28;/h6-12H,4-5,13-16H2,1-3H3,(H2,22,23,24);1H
InChIKeyQYNYSFDNTRBQSK-UHFFFAOYSA-N
MW546.48 g/mol
LogP2.37
Rot. Bonds9

About 2-methyl-1-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide

2-methyl-1-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide (PubChem CID 111614766) has the molecular formula C21H31IN4O3S and a molecular weight of 546.48 g/mol. Its IUPAC name is 2-methyl-1-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
PubChem CID111614766
Molecular FormulaC21H31IN4O3S
Molecular Weight546.48 g/mol
Exact Mass546.12
IUPAC Name2-methyl-1-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCCn1c(C)cccc1=O)NCCc1ccc(S(C)(=O)=O)cc1.I
InChIInChI=1S/C21H30N4O3S.HI/c1-17-7-6-8-20(26)25(17)16-5-4-14-23-21(22-2)24-15-13-18-9-11-19(12-10-18)29(3,27)28;/h6-12H,4-5,13-16H2,1-3H3,(H2,22,23,24);1H
InChIKeyQYNYSFDNTRBQSK-UHFFFAOYSA-N
XLogP2.37
TPSA92.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.48
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 2-methyl-1-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-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-[(4-fluorophenyl)methyl]-2-methyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine
CID 111233133
1-tert-butyl-2-methyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
CID 110966123
2-methyl-1-[4-(4-methylpiperidin-1-yl)butyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111613351
1-(cyclopropylmethyl)-2-methyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine
CID 111870068
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111613561
1-[7-(dimethylamino)heptyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111614275
1-[(2-chlorophenyl)methyl]-2-methyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
CID 111174557
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
CID 111251332
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
CID 111390870
1-[(2-fluorophenyl)methyl]-2-methyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine
CID 111266631
1-[4-(diethylamino)butyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111613646
2-methyl-1-(2-methylcyclopropyl)-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine
CID 111963391

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide (CID 111614766) is 2-methyl-1-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide is C/N=C(\NCCCCn1c(C)cccc1=O)NCCc1ccc(S(C)(=O)=O)cc1.I.
What is the InChIKey of 2-methyl-1-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide?
The InChIKey is QYNYSFDNTRBQSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O3S.HI/c1-17-7-6-8-20(26)25(17)16-5-4-14-23-21(22-2)24-15-13-18-9-11-19(12-10-18)29(3,27)28;/h6-12H,4-5,13-16H2,1-3H3,(H2,22,23,24);1H.
What are the key properties of 2-methyl-1-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide?
2-methyl-1-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide has a molecular weight of 546.48 g/mol, XLogP of 2.37, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111614766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).