ethyl 1-[2-(butan-2-ylamino)-2-oxoethyl]-4-(3,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate

C21H26Cl2N2O4 — CID 42761295

IUPACethyl 1-[2-(butan-2-ylamino)-2-oxoethyl]-4-(3,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(CC(=O)NC(C)CC)C(=O)CC1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H26Cl2N2O4/c1-5-12(3)24-18(26)11-25-13(4)20(21(28)29-6-2)15(10-19(25)27)14-7-8-16(22)17(23)9-14/h7-9,12,15H,5-6,10-11H2,1-4H3,(H,24,26)
InChIKeyXKHHZDPGTUAKEQ-UHFFFAOYSA-N
MW441.36 g/mol
LogP4.06
Rot. Bonds7

About ethyl 1-[2-(butan-2-ylamino)-2-oxoethyl]-4-(3,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate

ethyl 1-[2-(butan-2-ylamino)-2-oxoethyl]-4-(3,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate (PubChem CID 42761295) has the molecular formula C21H26Cl2N2O4 and a molecular weight of 441.36 g/mol. Its IUPAC name is ethyl 1-[2-(butan-2-ylamino)-2-oxoethyl]-4-(3,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(butan-2-ylamino)-2-oxoethyl]-4-(3,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
PubChem CID42761295
Molecular FormulaC21H26Cl2N2O4
Molecular Weight441.36 g/mol
Exact Mass440.13
IUPAC Nameethyl 1-[2-(butan-2-ylamino)-2-oxoethyl]-4-(3,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(CC(=O)NC(C)CC)C(=O)CC1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H26Cl2N2O4/c1-5-12(3)24-18(26)11-25-13(4)20(21(28)29-6-2)15(10-19(25)27)14-7-8-16(22)17(23)9-14/h7-9,12,15H,5-6,10-11H2,1-4H3,(H,24,26)
InChIKeyXKHHZDPGTUAKEQ-UHFFFAOYSA-N
XLogP4.06
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.36
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

ethyl (4S)-1-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]-6-methyl-4-(3-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 7417222
ethyl 1-[2-(cyclopropylamino)-2-oxoethyl]-4-(3,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 42761302
ethyl 4-(3,4-dichlorophenyl)-6-methyl-1-[2-(4-methylanilino)-2-oxoethyl]-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 4210502
ethyl 4-[2-[4-(3,4-dichlorophenyl)-5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydropyridin-1-yl]acetyl]piperazine-1-carboxylate
CID 4535055
ethyl 6-methyl-4-(3-methylphenyl)-2-oxo-1-[2-oxo-2-(propan-2-ylamino)ethyl]-3,4-dihydropyridine-5-carboxylate
CID 3360745
ethyl 4-(3,4-dichlorophenyl)-1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 42761305
ethyl 6-methyl-4-(4-methylphenyl)-2-oxo-1-[2-oxo-2-(1-phenylethylamino)ethyl]-3,4-dihydropyridine-5-carboxylate
CID 4015823
ethyl 1-[2-(benzhydrylamino)-2-oxoethyl]-4-(2-chlorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 5025158
ethyl (4R)-4-(3,4-dichlorophenyl)-6-methyl-2-oxo-1-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]-3,4-dihydropyridine-5-carboxylate
CID 92517496
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-(3,4-dichlorophenyl)-6-methyl-2-oxo-1-[[4-(propylcarbamoyl)phenyl]methyl]-3,4-dihydropyridine-5-carboxylate
CID 3945642

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(butan-2-ylamino)-2-oxoethyl]-4-(3,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate?
The IUPAC name of ethyl 1-[2-(butan-2-ylamino)-2-oxoethyl]-4-(3,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate (CID 42761295) is ethyl 1-[2-(butan-2-ylamino)-2-oxoethyl]-4-(3,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate.
What is the SMILES notation for ethyl 1-[2-(butan-2-ylamino)-2-oxoethyl]-4-(3,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate?
The canonical SMILES for ethyl 1-[2-(butan-2-ylamino)-2-oxoethyl]-4-(3,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate is CCOC(=O)C1=C(C)N(CC(=O)NC(C)CC)C(=O)CC1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of ethyl 1-[2-(butan-2-ylamino)-2-oxoethyl]-4-(3,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate?
The InChIKey is XKHHZDPGTUAKEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26Cl2N2O4/c1-5-12(3)24-18(26)11-25-13(4)20(21(28)29-6-2)15(10-19(25)27)14-7-8-16(22)17(23)9-14/h7-9,12,15H,5-6,10-11H2,1-4H3,(H,24,26).
What are the key properties of ethyl 1-[2-(butan-2-ylamino)-2-oxoethyl]-4-(3,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate?
ethyl 1-[2-(butan-2-ylamino)-2-oxoethyl]-4-(3,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate has a molecular weight of 441.36 g/mol, XLogP of 4.06, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(butan-2-ylamino)-2-oxoethyl]-4-(3,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate is sourced from PubChem (CID 42761295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).