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

C19H27IN4O — CID 111359357

IUPAC2-methyl-1-[(2-methylphenyl)methyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCCn1ccccc1=O)NCc1ccccc1C.I
InChIInChI=1S/C19H26N4O.HI/c1-16-9-3-4-10-17(16)15-22-19(20-2)21-12-6-8-14-23-13-7-5-11-18(23)24;/h3-5,7,9-11,13H,6,8,12,14-15H2,1-2H3,(H2,20,21,22);1H
InChIKeyPIFKOIOFQNQBMB-UHFFFAOYSA-N
MW454.36 g/mol
LogP2.92
Rot. Bonds7

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

2-methyl-1-[(2-methylphenyl)methyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide (PubChem CID 111359357) has the molecular formula C19H27IN4O and a molecular weight of 454.36 g/mol. Its IUPAC name is 2-methyl-1-[(2-methylphenyl)methyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[(2-methylphenyl)methyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
PubChem CID111359357
Molecular FormulaC19H27IN4O
Molecular Weight454.36 g/mol
Exact Mass454.12
IUPAC Name2-methyl-1-[(2-methylphenyl)methyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCCn1ccccc1=O)NCc1ccccc1C.I
InChIInChI=1S/C19H26N4O.HI/c1-16-9-3-4-10-17(16)15-22-19(20-2)21-12-6-8-14-23-13-7-5-11-18(23)24;/h3-5,7,9-11,13H,6,8,12,14-15H2,1-2H3,(H2,20,21,22);1H
InChIKeyPIFKOIOFQNQBMB-UHFFFAOYSA-N
XLogP2.92
TPSA58.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.36
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine
CID 111938023
2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
CID 111898298
1,2-dimethyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine
CID 75526639
2-methyl-1-[4-(2-oxo-1-pyridinyl)butyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110968287
2-methyl-1-[4-(2-oxo-1-pyridinyl)butyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111258226
2-methyl-1-[4-(2-oxo-1-pyridinyl)butyl]-3-propan-2-ylguanidine;hydroiodide
CID 111126471
2-methyl-1-[4-(2-oxo-1-pyridinyl)butyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111013834
2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
CID 111276868
1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
CID 111564738
1-butan-2-yl-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine
CID 110943652
2-methyl-1-[4-(2-oxo-1-pyridinyl)butyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111411199
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
CID 111391148

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(2-methylphenyl)methyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[(2-methylphenyl)methyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide (CID 111359357) is 2-methyl-1-[(2-methylphenyl)methyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[(2-methylphenyl)methyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[(2-methylphenyl)methyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide is C/N=C(\NCCCCn1ccccc1=O)NCc1ccccc1C.I.
What is the InChIKey of 2-methyl-1-[(2-methylphenyl)methyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide?
The InChIKey is PIFKOIOFQNQBMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O.HI/c1-16-9-3-4-10-17(16)15-22-19(20-2)21-12-6-8-14-23-13-7-5-11-18(23)24;/h3-5,7,9-11,13H,6,8,12,14-15H2,1-2H3,(H2,20,21,22);1H.
What are the key properties of 2-methyl-1-[(2-methylphenyl)methyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide?
2-methyl-1-[(2-methylphenyl)methyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide has a molecular weight of 454.36 g/mol, XLogP of 2.92, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(2-methylphenyl)methyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide is sourced from PubChem (CID 111359357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).