1-ethyl-2-[(6-methoxy-2-pyridinyl)methyl]-3-prop-2-enylguanidine

C13H20N4O — CID 110980703

IUPAC1-ethyl-2-[(6-methoxy-2-pyridinyl)methyl]-3-prop-2-enylguanidine
SMILESC=CCN/C(=N/Cc1cccc(OC)n1)NCC
InChIInChI=1S/C13H20N4O/c1-4-9-15-13(14-5-2)16-10-11-7-6-8-12(17-11)18-3/h4,6-8H,1,5,9-10H2,2-3H3,(H2,14,15,16)
InChIKeyBORSROWZWRULDT-UHFFFAOYSA-N
MW248.33 g/mol
LogP1.33
Rot. Bonds6

About 1-ethyl-2-[(6-methoxy-2-pyridinyl)methyl]-3-prop-2-enylguanidine

1-ethyl-2-[(6-methoxy-2-pyridinyl)methyl]-3-prop-2-enylguanidine (PubChem CID 110980703) has the molecular formula C13H20N4O and a molecular weight of 248.33 g/mol. Its IUPAC name is 1-ethyl-2-[(6-methoxy-2-pyridinyl)methyl]-3-prop-2-enylguanidine.

Molecular Properties

Compound Name1-ethyl-2-[(6-methoxy-2-pyridinyl)methyl]-3-prop-2-enylguanidine
PubChem CID110980703
Molecular FormulaC13H20N4O
Molecular Weight248.33 g/mol
Exact Mass248.16
IUPAC Name1-ethyl-2-[(6-methoxy-2-pyridinyl)methyl]-3-prop-2-enylguanidine
SMILESC=CCN/C(=N/Cc1cccc(OC)n1)NCC
InChIInChI=1S/C13H20N4O/c1-4-9-15-13(14-5-2)16-10-11-7-6-8-12(17-11)18-3/h4,6-8H,1,5,9-10H2,2-3H3,(H2,14,15,16)
InChIKeyBORSROWZWRULDT-UHFFFAOYSA-N
XLogP1.33
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-butan-2-yl-3-ethyl-2-[(6-methoxy-2-pyridinyl)methyl]guanidine
CID 110943978
1-ethyl-2-[(6-methoxy-2-pyridinyl)methyl]-3-(4-methylsulfanylbutyl)guanidine
CID 111628288
1-ethyl-2-[(6-methoxy-2-pyridinyl)methyl]-3-(4-methylpentyl)guanidine;hydroiodide
CID 111943648
1-(3-ethoxypropyl)-3-ethyl-2-[(6-methoxy-2-pyridinyl)methyl]guanidine;hydroiodide
CID 111223374
1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)-2-[(6-methoxy-2-pyridinyl)methyl]guanidine;hydroiodide
CID 111710756
1-ethyl-2-[(6-methoxy-2-pyridinyl)methyl]-3-(1-phenylethyl)guanidine
CID 110948474
1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[(6-methoxy-2-pyridinyl)methyl]guanidine
CID 111362133
1-ethyl-2-[(6-methoxy-2-pyridinyl)methyl]-3-[2-(4-methylphenoxy)ethyl]guanidine
CID 111277097
tert-butyl N-[3-[[N-ethyl-N'-[(6-methoxy-2-pyridinyl)methyl]carbamimidoyl]amino]propyl]carbamate
CID 111887417
1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[(6-methoxy-2-pyridinyl)methyl]guanidine;hydroiodide
CID 111712840
1-ethyl-2-[(6-methoxy-2-pyridinyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111906378
N-ethyl-N'-[(6-methoxy-2-pyridinyl)methyl]pyrrolidine-1-carboximidamide
CID 110955578

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(6-methoxy-2-pyridinyl)methyl]-3-prop-2-enylguanidine?
The IUPAC name of 1-ethyl-2-[(6-methoxy-2-pyridinyl)methyl]-3-prop-2-enylguanidine (CID 110980703) is 1-ethyl-2-[(6-methoxy-2-pyridinyl)methyl]-3-prop-2-enylguanidine.
What is the SMILES notation for 1-ethyl-2-[(6-methoxy-2-pyridinyl)methyl]-3-prop-2-enylguanidine?
The canonical SMILES for 1-ethyl-2-[(6-methoxy-2-pyridinyl)methyl]-3-prop-2-enylguanidine is C=CCN/C(=N/Cc1cccc(OC)n1)NCC.
What is the InChIKey of 1-ethyl-2-[(6-methoxy-2-pyridinyl)methyl]-3-prop-2-enylguanidine?
The InChIKey is BORSROWZWRULDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O/c1-4-9-15-13(14-5-2)16-10-11-7-6-8-12(17-11)18-3/h4,6-8H,1,5,9-10H2,2-3H3,(H2,14,15,16).
What are the key properties of 1-ethyl-2-[(6-methoxy-2-pyridinyl)methyl]-3-prop-2-enylguanidine?
1-ethyl-2-[(6-methoxy-2-pyridinyl)methyl]-3-prop-2-enylguanidine has a molecular weight of 248.33 g/mol, XLogP of 1.33, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(6-methoxy-2-pyridinyl)methyl]-3-prop-2-enylguanidine is sourced from PubChem (CID 110980703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).