2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine

C18H32N4O2 — CID 111400893

IUPAC2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine
SMILESC/N=C(/NCCCCn1ccccc1=O)NCCCOCC(C)C
InChIInChI=1S/C18H32N4O2/c1-16(2)15-24-14-8-11-21-18(19-3)20-10-5-7-13-22-12-6-4-9-17(22)23/h4,6,9,12,16H,5,7-8,10-11,13-15H2,1-3H3,(H2,19,20,21)
InChIKeyNGFFIYXIFHUILC-UHFFFAOYSA-N
MW336.48 g/mol
LogP1.86
Rot. Bonds11

About 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine

2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine (PubChem CID 111400893) has the molecular formula C18H32N4O2 and a molecular weight of 336.48 g/mol. Its IUPAC name is 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine
PubChem CID111400893
Molecular FormulaC18H32N4O2
Molecular Weight336.48 g/mol
Exact Mass336.25
IUPAC Name2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine
SMILESC/N=C(/NCCCCn1ccccc1=O)NCCCOCC(C)C
InChIInChI=1S/C18H32N4O2/c1-16(2)15-24-14-8-11-21-18(19-3)20-10-5-7-13-22-12-6-4-9-17(22)23/h4,6,9,12,16H,5,7-8,10-11,13-15H2,1-3H3,(H2,19,20,21)
InChIKeyNGFFIYXIFHUILC-UHFFFAOYSA-N
XLogP1.86
TPSA67.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[4-(2-oxo-1-pyridinyl)butyl]-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111402961
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
CID 111391148
2-methyl-1-[4-(2-oxo-1-pyridinyl)butyl]-3-propan-2-ylguanidine;hydroiodide
CID 111126471
1,2-dimethyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine
CID 75526639
1-butan-2-yl-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine
CID 110943652
1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine
CID 111678590
2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
CID 111276868
1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
CID 111678589
1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
CID 111680705
1-heptan-2-yl-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
CID 111195161
2-(3-ethoxypropyl)-1-ethyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine
CID 111224153
2-methyl-1-[(2-methylphenyl)methyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
CID 111359357

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine?
The IUPAC name of 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine (CID 111400893) is 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine.
What is the SMILES notation for 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine?
The canonical SMILES for 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine is C/N=C(/NCCCCn1ccccc1=O)NCCCOCC(C)C.
What is the InChIKey of 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine?
The InChIKey is NGFFIYXIFHUILC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4O2/c1-16(2)15-24-14-8-11-21-18(19-3)20-10-5-7-13-22-12-6-4-9-17(22)23/h4,6,9,12,16H,5,7-8,10-11,13-15H2,1-3H3,(H2,19,20,21).
What are the key properties of 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine?
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine has a molecular weight of 336.48 g/mol, XLogP of 1.86, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine is sourced from PubChem (CID 111400893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).