ethyl 6-methyl-4-(4-methylphenyl)-2-oxo-1-[2-oxo-2-(propylamino)ethyl]-3,4-dihydropyridine-5-carboxylate

C21H28N2O4 — CID 42761268

IUPACethyl 6-methyl-4-(4-methylphenyl)-2-oxo-1-[2-oxo-2-(propylamino)ethyl]-3,4-dihydropyridine-5-carboxylate
SMILESCCCNC(=O)CN1C(=O)CC(c2ccc(C)cc2)C(C(=O)OCC)=C1C
InChIInChI=1S/C21H28N2O4/c1-5-11-22-18(24)13-23-15(4)20(21(26)27-6-2)17(12-19(23)25)16-9-7-14(3)8-10-16/h7-10,17H,5-6,11-13H2,1-4H3,(H,22,24)
InChIKeyPHHSIIIZIZMAQV-UHFFFAOYSA-N
MW372.47 g/mol
LogP2.67
Rot. Bonds7

About ethyl 6-methyl-4-(4-methylphenyl)-2-oxo-1-[2-oxo-2-(propylamino)ethyl]-3,4-dihydropyridine-5-carboxylate

ethyl 6-methyl-4-(4-methylphenyl)-2-oxo-1-[2-oxo-2-(propylamino)ethyl]-3,4-dihydropyridine-5-carboxylate (PubChem CID 42761268) has the molecular formula C21H28N2O4 and a molecular weight of 372.47 g/mol. Its IUPAC name is ethyl 6-methyl-4-(4-methylphenyl)-2-oxo-1-[2-oxo-2-(propylamino)ethyl]-3,4-dihydropyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-methyl-4-(4-methylphenyl)-2-oxo-1-[2-oxo-2-(propylamino)ethyl]-3,4-dihydropyridine-5-carboxylate
PubChem CID42761268
Molecular FormulaC21H28N2O4
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC Nameethyl 6-methyl-4-(4-methylphenyl)-2-oxo-1-[2-oxo-2-(propylamino)ethyl]-3,4-dihydropyridine-5-carboxylate
SMILESCCCNC(=O)CN1C(=O)CC(c2ccc(C)cc2)C(C(=O)OCC)=C1C
InChIInChI=1S/C21H28N2O4/c1-5-11-22-18(24)13-23-15(4)20(21(26)27-6-2)17(12-19(23)25)16-9-7-14(3)8-10-16/h7-10,17H,5-6,11-13H2,1-4H3,(H,22,24)
InChIKeyPHHSIIIZIZMAQV-UHFFFAOYSA-N
XLogP2.67
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-methyl-4-(4-methylphenyl)-2-oxo-1-[2-oxo-2-(propylamino)ethyl]-3,4-dihydropyridine-5-carboxylate?
The IUPAC name of ethyl 6-methyl-4-(4-methylphenyl)-2-oxo-1-[2-oxo-2-(propylamino)ethyl]-3,4-dihydropyridine-5-carboxylate (CID 42761268) is ethyl 6-methyl-4-(4-methylphenyl)-2-oxo-1-[2-oxo-2-(propylamino)ethyl]-3,4-dihydropyridine-5-carboxylate.
What is the SMILES notation for ethyl 6-methyl-4-(4-methylphenyl)-2-oxo-1-[2-oxo-2-(propylamino)ethyl]-3,4-dihydropyridine-5-carboxylate?
The canonical SMILES for ethyl 6-methyl-4-(4-methylphenyl)-2-oxo-1-[2-oxo-2-(propylamino)ethyl]-3,4-dihydropyridine-5-carboxylate is CCCNC(=O)CN1C(=O)CC(c2ccc(C)cc2)C(C(=O)OCC)=C1C.
What is the InChIKey of ethyl 6-methyl-4-(4-methylphenyl)-2-oxo-1-[2-oxo-2-(propylamino)ethyl]-3,4-dihydropyridine-5-carboxylate?
The InChIKey is PHHSIIIZIZMAQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4/c1-5-11-22-18(24)13-23-15(4)20(21(26)27-6-2)17(12-19(23)25)16-9-7-14(3)8-10-16/h7-10,17H,5-6,11-13H2,1-4H3,(H,22,24).
What are the key properties of ethyl 6-methyl-4-(4-methylphenyl)-2-oxo-1-[2-oxo-2-(propylamino)ethyl]-3,4-dihydropyridine-5-carboxylate?
ethyl 6-methyl-4-(4-methylphenyl)-2-oxo-1-[2-oxo-2-(propylamino)ethyl]-3,4-dihydropyridine-5-carboxylate has a molecular weight of 372.47 g/mol, XLogP of 2.67, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-methyl-4-(4-methylphenyl)-2-oxo-1-[2-oxo-2-(propylamino)ethyl]-3,4-dihydropyridine-5-carboxylate is sourced from PubChem (CID 42761268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).