ethyl 2-[[[2-(2,6-dichloroanilino)-2-oxoethyl]-methylamino]methyl]-4-methylquinoline-3-carboxylate

C23H23Cl2N3O3 — CID 38510345

IUPACethyl 2-[[[2-(2,6-dichloroanilino)-2-oxoethyl]-methylamino]methyl]-4-methylquinoline-3-carboxylate
SMILESCCOC(=O)c1c(CN(C)CC(=O)Nc2c(Cl)cccc2Cl)nc2ccccc2c1C
InChIInChI=1S/C23H23Cl2N3O3/c1-4-31-23(30)21-14(2)15-8-5-6-11-18(15)26-19(21)12-28(3)13-20(29)27-22-16(24)9-7-10-17(22)25/h5-11H,4,12-13H2,1-3H3,(H,27,29)
InChIKeyNWSIDDYVYOGZBJ-UHFFFAOYSA-N
MW460.36 g/mol
LogP5.10
Rot. Bonds7

About ethyl 2-[[[2-(2,6-dichloroanilino)-2-oxoethyl]-methylamino]methyl]-4-methylquinoline-3-carboxylate

ethyl 2-[[[2-(2,6-dichloroanilino)-2-oxoethyl]-methylamino]methyl]-4-methylquinoline-3-carboxylate (PubChem CID 38510345) has the molecular formula C23H23Cl2N3O3 and a molecular weight of 460.36 g/mol. Its IUPAC name is ethyl 2-[[[2-(2,6-dichloroanilino)-2-oxoethyl]-methylamino]methyl]-4-methylquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[[2-(2,6-dichloroanilino)-2-oxoethyl]-methylamino]methyl]-4-methylquinoline-3-carboxylate
PubChem CID38510345
Molecular FormulaC23H23Cl2N3O3
Molecular Weight460.36 g/mol
Exact Mass459.11
IUPAC Nameethyl 2-[[[2-(2,6-dichloroanilino)-2-oxoethyl]-methylamino]methyl]-4-methylquinoline-3-carboxylate
SMILESCCOC(=O)c1c(CN(C)CC(=O)Nc2c(Cl)cccc2Cl)nc2ccccc2c1C
InChIInChI=1S/C23H23Cl2N3O3/c1-4-31-23(30)21-14(2)15-8-5-6-11-18(15)26-19(21)12-28(3)13-20(29)27-22-16(24)9-7-10-17(22)25/h5-11H,4,12-13H2,1-3H3,(H,27,29)
InChIKeyNWSIDDYVYOGZBJ-UHFFFAOYSA-N
XLogP5.10
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.36
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[[[2-(2,6-dichloroanilino)-2-oxoethyl]-methylamino]methyl]-4-methylquinoline-3-carboxylate with MolForge

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Related Compounds

methyl 2-[[[2-(dimethylamino)-2-oxoethyl]-methylamino]methyl]-4-methylquinoline-3-carboxylate
CID 8694980
methyl 2-[[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]methyl]-4-methylquinoline-3-carboxylate
CID 8846540
ethyl 2-[[[(1S)-1-(2-chlorophenyl)ethyl]amino]methyl]-4-methylquinoline-3-carboxylate
CID 9306511
ethyl 2-[[[4-(difluoromethoxy)phenyl]methyl-methylamino]methyl]-4-methylquinoline-3-carboxylate
CID 18285690
2-(2,6-dichlorophenoxy)ethyl 2-ethyl-4-methylquinoline-3-carboxylate
CID 7502470
ethyl 3-[[2-(2,6-dichloroanilino)-2-oxoethyl]-methylamino]propanoate
CID 60704458
ethyl 2-[[[(1S)-1-(4-chlorophenyl)ethyl]amino]methyl]-4-methylquinoline-3-carboxylate
CID 9335156
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2-ethyl-4-methylquinoline-3-carboxylate
CID 8536301
N-(2,6-dichlorophenyl)-2-[methyl-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]amino]acetamide
CID 18146935
ethyl 4-methyl-2-[[(1S,2R)-2-methylcyclopropanecarbonyl]oxymethyl]quinoline-3-carboxylate
CID 8020793
ethyl 4-methyl-2-[(1-oxoisoquinolin-2-yl)methyl]quinoline-3-carboxylate
CID 9354471
ethyl 6-[[2-(2,6-dichloroanilino)-2-oxoethyl]-methylcarbamoyl]-2-methylpyridine-3-carboxylate
CID 55630847

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[[2-(2,6-dichloroanilino)-2-oxoethyl]-methylamino]methyl]-4-methylquinoline-3-carboxylate?
The IUPAC name of ethyl 2-[[[2-(2,6-dichloroanilino)-2-oxoethyl]-methylamino]methyl]-4-methylquinoline-3-carboxylate (CID 38510345) is ethyl 2-[[[2-(2,6-dichloroanilino)-2-oxoethyl]-methylamino]methyl]-4-methylquinoline-3-carboxylate.
What is the SMILES notation for ethyl 2-[[[2-(2,6-dichloroanilino)-2-oxoethyl]-methylamino]methyl]-4-methylquinoline-3-carboxylate?
The canonical SMILES for ethyl 2-[[[2-(2,6-dichloroanilino)-2-oxoethyl]-methylamino]methyl]-4-methylquinoline-3-carboxylate is CCOC(=O)c1c(CN(C)CC(=O)Nc2c(Cl)cccc2Cl)nc2ccccc2c1C.
What is the InChIKey of ethyl 2-[[[2-(2,6-dichloroanilino)-2-oxoethyl]-methylamino]methyl]-4-methylquinoline-3-carboxylate?
The InChIKey is NWSIDDYVYOGZBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2N3O3/c1-4-31-23(30)21-14(2)15-8-5-6-11-18(15)26-19(21)12-28(3)13-20(29)27-22-16(24)9-7-10-17(22)25/h5-11H,4,12-13H2,1-3H3,(H,27,29).
What are the key properties of ethyl 2-[[[2-(2,6-dichloroanilino)-2-oxoethyl]-methylamino]methyl]-4-methylquinoline-3-carboxylate?
ethyl 2-[[[2-(2,6-dichloroanilino)-2-oxoethyl]-methylamino]methyl]-4-methylquinoline-3-carboxylate has a molecular weight of 460.36 g/mol, XLogP of 5.10, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[[2-(2,6-dichloroanilino)-2-oxoethyl]-methylamino]methyl]-4-methylquinoline-3-carboxylate is sourced from PubChem (CID 38510345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).