ethyl 3-oxo-6-phenyl-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridine-2-carboxylate;hydrochloride

C16H19ClN2O3 — CID 3059521

IUPACethyl 3-oxo-6-phenyl-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridine-2-carboxylate;hydrochloride
SMILESCCOC(=O)C1N=C2CCC(c3ccccc3)CN2C1=O.Cl
InChIInChI=1S/C16H18N2O3.ClH/c1-2-21-16(20)14-15(19)18-10-12(8-9-13(18)17-14)11-6-4-3-5-7-11;/h3-7,12,14H,2,8-10H2,1H3;1H
InChIKeyGCTGHJNWULONBU-UHFFFAOYSA-N
MW322.79 g/mol
LogP2.16
Rot. Bonds3

About ethyl 3-oxo-6-phenyl-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridine-2-carboxylate;hydrochloride

ethyl 3-oxo-6-phenyl-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridine-2-carboxylate;hydrochloride (PubChem CID 3059521) has the molecular formula C16H19ClN2O3 and a molecular weight of 322.79 g/mol. Its IUPAC name is ethyl 3-oxo-6-phenyl-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridine-2-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 3-oxo-6-phenyl-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridine-2-carboxylate;hydrochloride
PubChem CID3059521
Molecular FormulaC16H19ClN2O3
Molecular Weight322.79 g/mol
Exact Mass322.11
IUPAC Nameethyl 3-oxo-6-phenyl-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridine-2-carboxylate;hydrochloride
SMILESCCOC(=O)C1N=C2CCC(c3ccccc3)CN2C1=O.Cl
InChIInChI=1S/C16H18N2O3.ClH/c1-2-21-16(20)14-15(19)18-10-12(8-9-13(18)17-14)11-6-4-3-5-7-11;/h3-7,12,14H,2,8-10H2,1H3;1H
InChIKeyGCTGHJNWULONBU-UHFFFAOYSA-N
XLogP2.16
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.79
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxo-6-phenyl-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridine-2-carboxylate;hydrochloride?
The IUPAC name of ethyl 3-oxo-6-phenyl-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridine-2-carboxylate;hydrochloride (CID 3059521) is ethyl 3-oxo-6-phenyl-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridine-2-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 3-oxo-6-phenyl-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridine-2-carboxylate;hydrochloride?
The canonical SMILES for ethyl 3-oxo-6-phenyl-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridine-2-carboxylate;hydrochloride is CCOC(=O)C1N=C2CCC(c3ccccc3)CN2C1=O.Cl.
What is the InChIKey of ethyl 3-oxo-6-phenyl-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridine-2-carboxylate;hydrochloride?
The InChIKey is GCTGHJNWULONBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3.ClH/c1-2-21-16(20)14-15(19)18-10-12(8-9-13(18)17-14)11-6-4-3-5-7-11;/h3-7,12,14H,2,8-10H2,1H3;1H.
What are the key properties of ethyl 3-oxo-6-phenyl-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridine-2-carboxylate;hydrochloride?
ethyl 3-oxo-6-phenyl-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridine-2-carboxylate;hydrochloride has a molecular weight of 322.79 g/mol, XLogP of 2.16, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-6-phenyl-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridine-2-carboxylate;hydrochloride is sourced from PubChem (CID 3059521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).