2-[4-(2-oxo-1-pyridinyl)butyl]-1-prop-2-enylguanidine

C13H20N4O — CID 136700156

IUPAC2-[4-(2-oxo-1-pyridinyl)butyl]-1-prop-2-enylguanidine
SMILESC=CCN/C(N)=N/CCCCn1ccccc1=O
InChIInChI=1S/C13H20N4O/c1-2-8-15-13(14)16-9-4-6-11-17-10-5-3-7-12(17)18/h2-3,5,7,10H,1,4,6,8-9,11H2,(H3,14,15,16)
InChIKeyMBNXFZHNDSMDER-UHFFFAOYSA-N
MW248.33 g/mol
LogP0.72
Rot. Bonds7

About 2-[4-(2-oxo-1-pyridinyl)butyl]-1-prop-2-enylguanidine

2-[4-(2-oxo-1-pyridinyl)butyl]-1-prop-2-enylguanidine (PubChem CID 136700156) has the molecular formula C13H20N4O and a molecular weight of 248.33 g/mol. Its IUPAC name is 2-[4-(2-oxo-1-pyridinyl)butyl]-1-prop-2-enylguanidine.

Molecular Properties

Compound Name2-[4-(2-oxo-1-pyridinyl)butyl]-1-prop-2-enylguanidine
PubChem CID136700156
Molecular FormulaC13H20N4O
Molecular Weight248.33 g/mol
Exact Mass248.16
IUPAC Name2-[4-(2-oxo-1-pyridinyl)butyl]-1-prop-2-enylguanidine
SMILESC=CCN/C(N)=N/CCCCn1ccccc1=O
InChIInChI=1S/C13H20N4O/c1-2-8-15-13(14)16-9-4-6-11-17-10-5-3-7-12(17)18/h2-3,5,7,10H,1,4,6,8-9,11H2,(H3,14,15,16)
InChIKeyMBNXFZHNDSMDER-UHFFFAOYSA-N
XLogP0.72
TPSA72.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 50.72
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(3-methylbutyl)-2-[4-(2-oxo-1-pyridinyl)butyl]guanidine
CID 111083503
2-[3-(benzimidazol-1-yl)propyl]-1-prop-2-enylguanidine
CID 136700074
1-prop-2-enyl-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine
CID 136683172
1-(3,4-dimethoxyphenyl)-2-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
CID 111083550
2-[4-(2-oxo-1-pyridinyl)butyl]-1-(3-phenoxyphenyl)guanidine
CID 111599634
ethyl 4-[N-ethyl-N'-[4-(2-oxo-1-pyridinyl)butyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111164792
2-(cyclobutylmethyl)-1-[4-(2-oxo-1-pyridinyl)butyl]guanidine
CID 111083567
N-(2-aminoethyl)-4-(2-oxo-1-pyridinyl)butanamide
CID 82031758
N-ethyl-N'-[4-(2-oxo-1-pyridinyl)butyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 110955415
2-(cyclobutylmethyl)-1-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
CID 111083566
4-acetyl-N-ethyl-N'-[4-(2-oxo-1-pyridinyl)butyl]piperazine-1-carboximidamide
CID 110962613
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-prop-2-enylguanidine
CID 137156939

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-oxo-1-pyridinyl)butyl]-1-prop-2-enylguanidine?
The IUPAC name of 2-[4-(2-oxo-1-pyridinyl)butyl]-1-prop-2-enylguanidine (CID 136700156) is 2-[4-(2-oxo-1-pyridinyl)butyl]-1-prop-2-enylguanidine.
What is the SMILES notation for 2-[4-(2-oxo-1-pyridinyl)butyl]-1-prop-2-enylguanidine?
The canonical SMILES for 2-[4-(2-oxo-1-pyridinyl)butyl]-1-prop-2-enylguanidine is C=CCN/C(N)=N/CCCCn1ccccc1=O.
What is the InChIKey of 2-[4-(2-oxo-1-pyridinyl)butyl]-1-prop-2-enylguanidine?
The InChIKey is MBNXFZHNDSMDER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O/c1-2-8-15-13(14)16-9-4-6-11-17-10-5-3-7-12(17)18/h2-3,5,7,10H,1,4,6,8-9,11H2,(H3,14,15,16).
What are the key properties of 2-[4-(2-oxo-1-pyridinyl)butyl]-1-prop-2-enylguanidine?
2-[4-(2-oxo-1-pyridinyl)butyl]-1-prop-2-enylguanidine has a molecular weight of 248.33 g/mol, XLogP of 0.72, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-oxo-1-pyridinyl)butyl]-1-prop-2-enylguanidine is sourced from PubChem (CID 136700156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).