ethyl 1-benzyl-7-methyl-5-oxo-2,3,6,7-tetrahydroimidazo[1,2-a]pyridine-8-carboxylate

C18H22N2O3 — CID 14119997

IUPACethyl 1-benzyl-7-methyl-5-oxo-2,3,6,7-tetrahydroimidazo[1,2-a]pyridine-8-carboxylate
SMILESCCOC(=O)C1=C2N(Cc3ccccc3)CCN2C(=O)CC1C
InChIInChI=1S/C18H22N2O3/c1-3-23-18(22)16-13(2)11-15(21)20-10-9-19(17(16)20)12-14-7-5-4-6-8-14/h4-8,13H,3,9-12H2,1-2H3
InChIKeyXYHAFRMDQBGUFI-UHFFFAOYSA-N
MW314.38 g/mol
LogP2.15
Rot. Bonds4

About ethyl 1-benzyl-7-methyl-5-oxo-2,3,6,7-tetrahydroimidazo[1,2-a]pyridine-8-carboxylate

ethyl 1-benzyl-7-methyl-5-oxo-2,3,6,7-tetrahydroimidazo[1,2-a]pyridine-8-carboxylate (PubChem CID 14119997) has the molecular formula C18H22N2O3 and a molecular weight of 314.38 g/mol. Its IUPAC name is ethyl 1-benzyl-7-methyl-5-oxo-2,3,6,7-tetrahydroimidazo[1,2-a]pyridine-8-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-7-methyl-5-oxo-2,3,6,7-tetrahydroimidazo[1,2-a]pyridine-8-carboxylate
PubChem CID14119997
Molecular FormulaC18H22N2O3
Molecular Weight314.38 g/mol
Exact Mass314.16
IUPAC Nameethyl 1-benzyl-7-methyl-5-oxo-2,3,6,7-tetrahydroimidazo[1,2-a]pyridine-8-carboxylate
SMILESCCOC(=O)C1=C2N(Cc3ccccc3)CCN2C(=O)CC1C
InChIInChI=1S/C18H22N2O3/c1-3-23-18(22)16-13(2)11-15(21)20-10-9-19(17(16)20)12-14-7-5-4-6-8-14/h4-8,13H,3,9-12H2,1-2H3
InChIKeyXYHAFRMDQBGUFI-UHFFFAOYSA-N
XLogP2.15
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-7-methyl-5-oxo-2,3,6,7-tetrahydroimidazo[1,2-a]pyridine-8-carboxylate?
The IUPAC name of ethyl 1-benzyl-7-methyl-5-oxo-2,3,6,7-tetrahydroimidazo[1,2-a]pyridine-8-carboxylate (CID 14119997) is ethyl 1-benzyl-7-methyl-5-oxo-2,3,6,7-tetrahydroimidazo[1,2-a]pyridine-8-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-7-methyl-5-oxo-2,3,6,7-tetrahydroimidazo[1,2-a]pyridine-8-carboxylate?
The canonical SMILES for ethyl 1-benzyl-7-methyl-5-oxo-2,3,6,7-tetrahydroimidazo[1,2-a]pyridine-8-carboxylate is CCOC(=O)C1=C2N(Cc3ccccc3)CCN2C(=O)CC1C.
What is the InChIKey of ethyl 1-benzyl-7-methyl-5-oxo-2,3,6,7-tetrahydroimidazo[1,2-a]pyridine-8-carboxylate?
The InChIKey is XYHAFRMDQBGUFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3/c1-3-23-18(22)16-13(2)11-15(21)20-10-9-19(17(16)20)12-14-7-5-4-6-8-14/h4-8,13H,3,9-12H2,1-2H3.
What are the key properties of ethyl 1-benzyl-7-methyl-5-oxo-2,3,6,7-tetrahydroimidazo[1,2-a]pyridine-8-carboxylate?
ethyl 1-benzyl-7-methyl-5-oxo-2,3,6,7-tetrahydroimidazo[1,2-a]pyridine-8-carboxylate has a molecular weight of 314.38 g/mol, XLogP of 2.15, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-7-methyl-5-oxo-2,3,6,7-tetrahydroimidazo[1,2-a]pyridine-8-carboxylate is sourced from PubChem (CID 14119997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).