2-methyl-1-[4-(2-oxo-1-pyridinyl)butyl]-3-propan-2-ylguanidine;hydroiodide

C14H25IN4O — CID 111126471

IUPAC2-methyl-1-[4-(2-oxo-1-pyridinyl)butyl]-3-propan-2-ylguanidine;hydroiodide
SMILESC/N=C(/NCCCCn1ccccc1=O)NC(C)C.I
InChIInChI=1S/C14H24N4O.HI/c1-12(2)17-14(15-3)16-9-5-7-11-18-10-6-4-8-13(18)19;/h4,6,8,10,12H,5,7,9,11H2,1-3H3,(H2,15,16,17);1H
InChIKeyBMGXSIWGKBVOKE-UHFFFAOYSA-N
MW392.29 g/mol
LogP1.82
Rot. Bonds6

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

2-methyl-1-[4-(2-oxo-1-pyridinyl)butyl]-3-propan-2-ylguanidine;hydroiodide (PubChem CID 111126471) has the molecular formula C14H25IN4O and a molecular weight of 392.29 g/mol. Its IUPAC name is 2-methyl-1-[4-(2-oxo-1-pyridinyl)butyl]-3-propan-2-ylguanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[4-(2-oxo-1-pyridinyl)butyl]-3-propan-2-ylguanidine;hydroiodide
PubChem CID111126471
Molecular FormulaC14H25IN4O
Molecular Weight392.29 g/mol
Exact Mass392.11
IUPAC Name2-methyl-1-[4-(2-oxo-1-pyridinyl)butyl]-3-propan-2-ylguanidine;hydroiodide
SMILESC/N=C(/NCCCCn1ccccc1=O)NC(C)C.I
InChIInChI=1S/C14H24N4O.HI/c1-12(2)17-14(15-3)16-9-5-7-11-18-10-6-4-8-13(18)19;/h4,6,8,10,12H,5,7,9,11H2,1-3H3,(H2,15,16,17);1H
InChIKeyBMGXSIWGKBVOKE-UHFFFAOYSA-N
XLogP1.82
TPSA58.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.29
LogP ≤ 51.82
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-butan-2-yl-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine
CID 110943652
1-heptan-2-yl-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
CID 111195161
1,2-dimethyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine
CID 75526639
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine
CID 111400893
2-methyl-1-[(2-methylphenyl)methyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
CID 111359357
2-methyl-1-[4-(2-oxo-1-pyridinyl)butyl]-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111402961
2-methyl-1-[4-(2-oxo-1-pyridinyl)butyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111326065
1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
CID 111678589
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-[2-(4-chlorophenoxy)propyl]-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
CID 111680705
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

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-(2-oxo-1-pyridinyl)butyl]-3-propan-2-ylguanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[4-(2-oxo-1-pyridinyl)butyl]-3-propan-2-ylguanidine;hydroiodide (CID 111126471) is 2-methyl-1-[4-(2-oxo-1-pyridinyl)butyl]-3-propan-2-ylguanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[4-(2-oxo-1-pyridinyl)butyl]-3-propan-2-ylguanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[4-(2-oxo-1-pyridinyl)butyl]-3-propan-2-ylguanidine;hydroiodide is C/N=C(/NCCCCn1ccccc1=O)NC(C)C.I.
What is the InChIKey of 2-methyl-1-[4-(2-oxo-1-pyridinyl)butyl]-3-propan-2-ylguanidine;hydroiodide?
The InChIKey is BMGXSIWGKBVOKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O.HI/c1-12(2)17-14(15-3)16-9-5-7-11-18-10-6-4-8-13(18)19;/h4,6,8,10,12H,5,7,9,11H2,1-3H3,(H2,15,16,17);1H.
What are the key properties of 2-methyl-1-[4-(2-oxo-1-pyridinyl)butyl]-3-propan-2-ylguanidine;hydroiodide?
2-methyl-1-[4-(2-oxo-1-pyridinyl)butyl]-3-propan-2-ylguanidine;hydroiodide has a molecular weight of 392.29 g/mol, XLogP of 1.82, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-(2-oxo-1-pyridinyl)butyl]-3-propan-2-ylguanidine;hydroiodide is sourced from PubChem (CID 111126471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).