1-ethyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine

C18H25N7O — CID 111585183

IUPAC1-ethyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
SMILESCCN/C(=N\Cc1cc(C(C)C)no1)NCCc1nnc2ccccn12
InChIInChI=1S/C18H25N7O/c1-4-19-18(21-12-14-11-15(13(2)3)24-26-14)20-9-8-17-23-22-16-7-5-6-10-25(16)17/h5-7,10-11,13H,4,8-9,12H2,1-3H3,(H2,19,20,21)
InChIKeyNKPCCRBPQHJFGE-UHFFFAOYSA-N
MW355.45 g/mol
LogP2.14
Rot. Bonds7

About 1-ethyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine

1-ethyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine (PubChem CID 111585183) has the molecular formula C18H25N7O and a molecular weight of 355.45 g/mol. Its IUPAC name is 1-ethyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
PubChem CID111585183
Molecular FormulaC18H25N7O
Molecular Weight355.45 g/mol
Exact Mass355.21
IUPAC Name1-ethyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
SMILESCCN/C(=N\Cc1cc(C(C)C)no1)NCCc1nnc2ccccn12
InChIInChI=1S/C18H25N7O/c1-4-19-18(21-12-14-11-15(13(2)3)24-26-14)20-9-8-17-23-22-16-7-5-6-10-25(16)17/h5-7,10-11,13H,4,8-9,12H2,1-3H3,(H2,19,20,21)
InChIKeyNKPCCRBPQHJFGE-UHFFFAOYSA-N
XLogP2.14
TPSA92.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.45
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111015771
1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111586605
1-ethyl-2-(4-methylpentyl)-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
CID 111942395
1-ethyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111554404
2-methyl-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111584006
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide
CID 111201761
1-ethyl-2-(7-methyloctyl)-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
CID 111204778
1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
CID 111853364
1-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine;hydroiodide
CID 111760194
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111586022
1-ethyl-3-(4-methylpentyl)-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111585503
1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111584591

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine?
The IUPAC name of 1-ethyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine (CID 111585183) is 1-ethyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine?
The canonical SMILES for 1-ethyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine is CCN/C(=N\Cc1cc(C(C)C)no1)NCCc1nnc2ccccn12.
What is the InChIKey of 1-ethyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine?
The InChIKey is NKPCCRBPQHJFGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N7O/c1-4-19-18(21-12-14-11-15(13(2)3)24-26-14)20-9-8-17-23-22-16-7-5-6-10-25(16)17/h5-7,10-11,13H,4,8-9,12H2,1-3H3,(H2,19,20,21).
What are the key properties of 1-ethyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine?
1-ethyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine has a molecular weight of 355.45 g/mol, XLogP of 2.14, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine is sourced from PubChem (CID 111585183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).