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

C22H30N2O4 — CID 42761264

IUPACethyl 1-[2-(butylamino)-2-oxoethyl]-6-methyl-4-(4-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate
SMILESCCCCNC(=O)CN1C(=O)CC(c2ccc(C)cc2)C(C(=O)OCC)=C1C
InChIInChI=1S/C22H30N2O4/c1-5-7-12-23-19(25)14-24-16(4)21(22(27)28-6-2)18(13-20(24)26)17-10-8-15(3)9-11-17/h8-11,18H,5-7,12-14H2,1-4H3,(H,23,25)
InChIKeyLLYWCCIPMUTRGD-UHFFFAOYSA-N
MW386.49 g/mol
LogP3.06
Rot. Bonds8

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

ethyl 1-[2-(butylamino)-2-oxoethyl]-6-methyl-4-(4-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate (PubChem CID 42761264) has the molecular formula C22H30N2O4 and a molecular weight of 386.49 g/mol. Its IUPAC name is ethyl 1-[2-(butylamino)-2-oxoethyl]-6-methyl-4-(4-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(butylamino)-2-oxoethyl]-6-methyl-4-(4-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate
PubChem CID42761264
Molecular FormulaC22H30N2O4
Molecular Weight386.49 g/mol
Exact Mass386.22
IUPAC Nameethyl 1-[2-(butylamino)-2-oxoethyl]-6-methyl-4-(4-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate
SMILESCCCCNC(=O)CN1C(=O)CC(c2ccc(C)cc2)C(C(=O)OCC)=C1C
InChIInChI=1S/C22H30N2O4/c1-5-7-12-23-19(25)14-24-16(4)21(22(27)28-6-2)18(13-20(24)26)17-10-8-15(3)9-11-17/h8-11,18H,5-7,12-14H2,1-4H3,(H,23,25)
InChIKeyLLYWCCIPMUTRGD-UHFFFAOYSA-N
XLogP3.06
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 1-[2-(butylamino)-2-oxoethyl]-6-methyl-4-(4-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 6-methyl-4-(4-methylphenyl)-2-oxo-1-[2-oxo-2-(propylamino)ethyl]-3,4-dihydropyridine-5-carboxylate
CID 42761268
ethyl 4-(4-chlorophenyl)-6-methyl-2-oxo-1-[2-oxo-2-(pentylamino)ethyl]-3,4-dihydropyridine-5-carboxylate
CID 4001482
ethyl (4R)-1-[2-(butylamino)-2-oxoethyl]-6-methyl-4-(3-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 7482271
ethyl 6-methyl-4-(4-methylphenyl)-2-oxo-1-[2-oxo-2-(2-phenylethylamino)ethyl]-3,4-dihydropyridine-5-carboxylate
CID 42761267
ethyl (4S)-4-(4-fluorophenyl)-6-methyl-2-oxo-1-[2-oxo-2-(propylamino)ethyl]-3,4-dihydropyridine-5-carboxylate
CID 7297585
ethyl 4-(4-chlorophenyl)-1-[2-(3-methoxypropylamino)-2-oxoethyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 42761258
ethyl 6-methyl-4-(4-methylphenyl)-2-oxo-1-[2-oxo-2-(1-phenylethylamino)ethyl]-3,4-dihydropyridine-5-carboxylate
CID 4015823
ethyl 6-methyl-1-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate
CID 42761348
ethyl 4-(3,4-dichlorophenyl)-6-methyl-1-[2-(4-methylanilino)-2-oxoethyl]-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 4210502
ethyl 1-[2-(benzylamino)-2-oxoethyl]-6-methyl-2-oxo-4-(4-phenylmethoxyphenyl)-3,4-dihydropyridine-5-carboxylate
CID 4994440
ethyl 4-(4-chlorophenyl)-1-[2-(cyclopropylamino)-2-oxoethyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 4003631
ethyl (4S)-4-(4-chlorophenyl)-1-[2-(cyclopropylamino)-2-oxoethyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 7283283

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(butylamino)-2-oxoethyl]-6-methyl-4-(4-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate?
The IUPAC name of ethyl 1-[2-(butylamino)-2-oxoethyl]-6-methyl-4-(4-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate (CID 42761264) is ethyl 1-[2-(butylamino)-2-oxoethyl]-6-methyl-4-(4-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate.
What is the SMILES notation for ethyl 1-[2-(butylamino)-2-oxoethyl]-6-methyl-4-(4-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate?
The canonical SMILES for ethyl 1-[2-(butylamino)-2-oxoethyl]-6-methyl-4-(4-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate is CCCCNC(=O)CN1C(=O)CC(c2ccc(C)cc2)C(C(=O)OCC)=C1C.
What is the InChIKey of ethyl 1-[2-(butylamino)-2-oxoethyl]-6-methyl-4-(4-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate?
The InChIKey is LLYWCCIPMUTRGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O4/c1-5-7-12-23-19(25)14-24-16(4)21(22(27)28-6-2)18(13-20(24)26)17-10-8-15(3)9-11-17/h8-11,18H,5-7,12-14H2,1-4H3,(H,23,25).
What are the key properties of ethyl 1-[2-(butylamino)-2-oxoethyl]-6-methyl-4-(4-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate?
ethyl 1-[2-(butylamino)-2-oxoethyl]-6-methyl-4-(4-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate has a molecular weight of 386.49 g/mol, XLogP of 3.06, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(butylamino)-2-oxoethyl]-6-methyl-4-(4-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate is sourced from PubChem (CID 42761264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).