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

C22H29ClN2O4 — CID 4001482

IUPACethyl 4-(4-chlorophenyl)-6-methyl-2-oxo-1-[2-oxo-2-(pentylamino)ethyl]-3,4-dihydropyridine-5-carboxylate
SMILESCCCCCNC(=O)CN1C(=O)CC(c2ccc(Cl)cc2)C(C(=O)OCC)=C1C
InChIInChI=1S/C22H29ClN2O4/c1-4-6-7-12-24-19(26)14-25-15(3)21(22(28)29-5-2)18(13-20(25)27)16-8-10-17(23)11-9-16/h8-11,18H,4-7,12-14H2,1-3H3,(H,24,26)
InChIKeyYAJNZXWMDLAWCY-UHFFFAOYSA-N
MW420.94 g/mol
LogP3.80
Rot. Bonds9

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

ethyl 4-(4-chlorophenyl)-6-methyl-2-oxo-1-[2-oxo-2-(pentylamino)ethyl]-3,4-dihydropyridine-5-carboxylate (PubChem CID 4001482) has the molecular formula C22H29ClN2O4 and a molecular weight of 420.94 g/mol. Its IUPAC name is ethyl 4-(4-chlorophenyl)-6-methyl-2-oxo-1-[2-oxo-2-(pentylamino)ethyl]-3,4-dihydropyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-chlorophenyl)-6-methyl-2-oxo-1-[2-oxo-2-(pentylamino)ethyl]-3,4-dihydropyridine-5-carboxylate
PubChem CID4001482
Molecular FormulaC22H29ClN2O4
Molecular Weight420.94 g/mol
Exact Mass420.18
IUPAC Nameethyl 4-(4-chlorophenyl)-6-methyl-2-oxo-1-[2-oxo-2-(pentylamino)ethyl]-3,4-dihydropyridine-5-carboxylate
SMILESCCCCCNC(=O)CN1C(=O)CC(c2ccc(Cl)cc2)C(C(=O)OCC)=C1C
InChIInChI=1S/C22H29ClN2O4/c1-4-6-7-12-24-19(26)14-25-15(3)21(22(28)29-5-2)18(13-20(25)27)16-8-10-17(23)11-9-16/h8-11,18H,4-7,12-14H2,1-3H3,(H,24,26)
InChIKeyYAJNZXWMDLAWCY-UHFFFAOYSA-N
XLogP3.80
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.94
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

ethyl 4-(4-chlorophenyl)-1-[2-(3-methoxypropylamino)-2-oxoethyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 42761258
ethyl 1-[2-(butylamino)-2-oxoethyl]-6-methyl-4-(4-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 42761264
ethyl 6-methyl-4-(4-methylphenyl)-2-oxo-1-[2-oxo-2-(propylamino)ethyl]-3,4-dihydropyridine-5-carboxylate
CID 42761268
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-(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
ethyl 4-(4-chlorophenyl)-1-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 42761245
ethyl (4R)-1-[2-(butylamino)-2-oxoethyl]-6-methyl-4-(3-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 7482271
ethyl 4-(3-chlorophenyl)-1-[2-(2-methoxyethylamino)-2-oxoethyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 42761501
ethyl 6-methyl-4-(4-methylphenyl)-2-oxo-1-[2-oxo-2-(2-phenylethylamino)ethyl]-3,4-dihydropyridine-5-carboxylate
CID 42761267
ethyl (4R)-4-(4-chlorophenyl)-6-methyl-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)-3,4-dihydropyridine-5-carboxylate
CID 7249189
ethyl 6-methyl-1-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate
CID 42761348

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-chlorophenyl)-6-methyl-2-oxo-1-[2-oxo-2-(pentylamino)ethyl]-3,4-dihydropyridine-5-carboxylate?
The IUPAC name of ethyl 4-(4-chlorophenyl)-6-methyl-2-oxo-1-[2-oxo-2-(pentylamino)ethyl]-3,4-dihydropyridine-5-carboxylate (CID 4001482) is ethyl 4-(4-chlorophenyl)-6-methyl-2-oxo-1-[2-oxo-2-(pentylamino)ethyl]-3,4-dihydropyridine-5-carboxylate.
What is the SMILES notation for ethyl 4-(4-chlorophenyl)-6-methyl-2-oxo-1-[2-oxo-2-(pentylamino)ethyl]-3,4-dihydropyridine-5-carboxylate?
The canonical SMILES for ethyl 4-(4-chlorophenyl)-6-methyl-2-oxo-1-[2-oxo-2-(pentylamino)ethyl]-3,4-dihydropyridine-5-carboxylate is CCCCCNC(=O)CN1C(=O)CC(c2ccc(Cl)cc2)C(C(=O)OCC)=C1C.
What is the InChIKey of ethyl 4-(4-chlorophenyl)-6-methyl-2-oxo-1-[2-oxo-2-(pentylamino)ethyl]-3,4-dihydropyridine-5-carboxylate?
The InChIKey is YAJNZXWMDLAWCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN2O4/c1-4-6-7-12-24-19(26)14-25-15(3)21(22(28)29-5-2)18(13-20(25)27)16-8-10-17(23)11-9-16/h8-11,18H,4-7,12-14H2,1-3H3,(H,24,26).
What are the key properties of ethyl 4-(4-chlorophenyl)-6-methyl-2-oxo-1-[2-oxo-2-(pentylamino)ethyl]-3,4-dihydropyridine-5-carboxylate?
ethyl 4-(4-chlorophenyl)-6-methyl-2-oxo-1-[2-oxo-2-(pentylamino)ethyl]-3,4-dihydropyridine-5-carboxylate has a molecular weight of 420.94 g/mol, XLogP of 3.80, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-chlorophenyl)-6-methyl-2-oxo-1-[2-oxo-2-(pentylamino)ethyl]-3,4-dihydropyridine-5-carboxylate is sourced from PubChem (CID 4001482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).