ethyl 2-acetyl-2-carbamoyl-3,6-dimethyl-5-phenyl-1H-pyridine-4-carboxylate

C19H22N2O4 — CID 3510035

IUPACethyl 2-acetyl-2-carbamoyl-3,6-dimethyl-5-phenyl-1H-pyridine-4-carboxylate
SMILESCCOC(=O)C1=C(C)C(C(C)=O)(C(N)=O)NC(C)=C1c1ccccc1
InChIInChI=1S/C19H22N2O4/c1-5-25-17(23)15-11(2)19(13(4)22,18(20)24)21-12(3)16(15)14-9-7-6-8-10-14/h6-10,21H,5H2,1-4H3,(H2,20,24)
InChIKeySQVXHXYVBRSXLJ-UHFFFAOYSA-N
MW342.40 g/mol
LogP1.71
Rot. Bonds5

About ethyl 2-acetyl-2-carbamoyl-3,6-dimethyl-5-phenyl-1H-pyridine-4-carboxylate

ethyl 2-acetyl-2-carbamoyl-3,6-dimethyl-5-phenyl-1H-pyridine-4-carboxylate (PubChem CID 3510035) has the molecular formula C19H22N2O4 and a molecular weight of 342.40 g/mol. Its IUPAC name is ethyl 2-acetyl-2-carbamoyl-3,6-dimethyl-5-phenyl-1H-pyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-acetyl-2-carbamoyl-3,6-dimethyl-5-phenyl-1H-pyridine-4-carboxylate
PubChem CID3510035
Molecular FormulaC19H22N2O4
Molecular Weight342.40 g/mol
Exact Mass342.16
IUPAC Nameethyl 2-acetyl-2-carbamoyl-3,6-dimethyl-5-phenyl-1H-pyridine-4-carboxylate
SMILESCCOC(=O)C1=C(C)C(C(C)=O)(C(N)=O)NC(C)=C1c1ccccc1
InChIInChI=1S/C19H22N2O4/c1-5-25-17(23)15-11(2)19(13(4)22,18(20)24)21-12(3)16(15)14-9-7-6-8-10-14/h6-10,21H,5H2,1-4H3,(H2,20,24)
InChIKeySQVXHXYVBRSXLJ-UHFFFAOYSA-N
XLogP1.71
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 2-acetyl-2-carbamoyl-3,6-dimethyl-5-phenyl-1H-pyridine-4-carboxylate?
The IUPAC name of ethyl 2-acetyl-2-carbamoyl-3,6-dimethyl-5-phenyl-1H-pyridine-4-carboxylate (CID 3510035) is ethyl 2-acetyl-2-carbamoyl-3,6-dimethyl-5-phenyl-1H-pyridine-4-carboxylate.
What is the SMILES notation for ethyl 2-acetyl-2-carbamoyl-3,6-dimethyl-5-phenyl-1H-pyridine-4-carboxylate?
The canonical SMILES for ethyl 2-acetyl-2-carbamoyl-3,6-dimethyl-5-phenyl-1H-pyridine-4-carboxylate is CCOC(=O)C1=C(C)C(C(C)=O)(C(N)=O)NC(C)=C1c1ccccc1.
What is the InChIKey of ethyl 2-acetyl-2-carbamoyl-3,6-dimethyl-5-phenyl-1H-pyridine-4-carboxylate?
The InChIKey is SQVXHXYVBRSXLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4/c1-5-25-17(23)15-11(2)19(13(4)22,18(20)24)21-12(3)16(15)14-9-7-6-8-10-14/h6-10,21H,5H2,1-4H3,(H2,20,24).
What are the key properties of ethyl 2-acetyl-2-carbamoyl-3,6-dimethyl-5-phenyl-1H-pyridine-4-carboxylate?
ethyl 2-acetyl-2-carbamoyl-3,6-dimethyl-5-phenyl-1H-pyridine-4-carboxylate has a molecular weight of 342.40 g/mol, XLogP of 1.71, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetyl-2-carbamoyl-3,6-dimethyl-5-phenyl-1H-pyridine-4-carboxylate is sourced from PubChem (CID 3510035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).