1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine

C20H28N4O — CID 111938023

IUPAC1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine
SMILESC/N=C(\NCCCCn1ccccc1=O)NCc1ccc(C)cc1C
InChIInChI=1S/C20H28N4O/c1-16-9-10-18(17(2)14-16)15-23-20(21-3)22-11-5-7-13-24-12-6-4-8-19(24)25/h4,6,8-10,12,14H,5,7,11,13,15H2,1-3H3,(H2,21,22,23)
InChIKeyMNZZQNXDNJRSOX-UHFFFAOYSA-N
MW340.47 g/mol
LogP2.61
Rot. Bonds7

About 1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine

1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine (PubChem CID 111938023) has the molecular formula C20H28N4O and a molecular weight of 340.47 g/mol. Its IUPAC name is 1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine.

Molecular Properties

Compound Name1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine
PubChem CID111938023
Molecular FormulaC20H28N4O
Molecular Weight340.47 g/mol
Exact Mass340.23
IUPAC Name1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine
SMILESC/N=C(\NCCCCn1ccccc1=O)NCc1ccc(C)cc1C
InChIInChI=1S/C20H28N4O/c1-16-9-10-18(17(2)14-16)15-23-20(21-3)22-11-5-7-13-24-12-6-4-8-19(24)25/h4,6,8-10,12,14H,5,7,11,13,15H2,1-3H3,(H2,21,22,23)
InChIKeyMNZZQNXDNJRSOX-UHFFFAOYSA-N
XLogP2.61
TPSA58.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 52.61
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'}

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Related Compounds

2-methyl-1-[(2-methylphenyl)methyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
CID 111359357
1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111938024
1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine
CID 111938119
1,2-dimethyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine
CID 75526639
2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
CID 111276868
2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
CID 111898298
1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
CID 111530980
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
1-butan-2-yl-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine
CID 110943652

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine?
The IUPAC name of 1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine (CID 111938023) is 1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine.
What is the SMILES notation for 1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine?
The canonical SMILES for 1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine is C/N=C(\NCCCCn1ccccc1=O)NCc1ccc(C)cc1C.
What is the InChIKey of 1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine?
The InChIKey is MNZZQNXDNJRSOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O/c1-16-9-10-18(17(2)14-16)15-23-20(21-3)22-11-5-7-13-24-12-6-4-8-19(24)25/h4,6,8-10,12,14H,5,7,11,13,15H2,1-3H3,(H2,21,22,23).
What are the key properties of 1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine?
1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine has a molecular weight of 340.47 g/mol, XLogP of 2.61, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine is sourced from PubChem (CID 111938023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).