[2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-methylquinoline-4-carboxylate

C21H20N2O5 — CID 2484633

IUPAC[2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-methylquinoline-4-carboxylate
SMILESCOc1ccc(NC(=O)COC(=O)c2cc(C)nc3ccccc23)cc1OC
InChIInChI=1S/C21H20N2O5/c1-13-10-16(15-6-4-5-7-17(15)22-13)21(25)28-12-20(24)23-14-8-9-18(26-2)19(11-14)27-3/h4-11H,12H2,1-3H3,(H,23,24)
InChIKeyPSNYQUZKZQWVGT-UHFFFAOYSA-N
MW380.40 g/mol
LogP3.36
Rot. Bonds6

About [2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-methylquinoline-4-carboxylate

[2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-methylquinoline-4-carboxylate (PubChem CID 2484633) has the molecular formula C21H20N2O5 and a molecular weight of 380.40 g/mol. Its IUPAC name is [2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-methylquinoline-4-carboxylate.

Molecular Properties

Compound Name[2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-methylquinoline-4-carboxylate
PubChem CID2484633
Molecular FormulaC21H20N2O5
Molecular Weight380.40 g/mol
Exact Mass380.14
IUPAC Name[2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-methylquinoline-4-carboxylate
SMILESCOc1ccc(NC(=O)COC(=O)c2cc(C)nc3ccccc23)cc1OC
InChIInChI=1S/C21H20N2O5/c1-13-10-16(15-6-4-5-7-17(15)22-13)21(25)28-12-20(24)23-14-8-9-18(26-2)19(11-14)27-3/h4-11H,12H2,1-3H3,(H,23,24)
InChIKeyPSNYQUZKZQWVGT-UHFFFAOYSA-N
XLogP3.36
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(3-methoxyanilino)-2-oxoethyl] 2-methylquinoline-4-carboxylate
CID 2484557
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 2-methylquinoline-4-carboxylate
CID 2484664
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2-methylquinoline-4-carboxylate
CID 2484643
3-[[2-(2-methylquinoline-4-carbonyl)oxyacetyl]amino]benzoic acid
CID 23913779
[2-(3-methylanilino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate
CID 35573461
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-(2,3,4-trichlorophenyl)quinoline-4-carboxylate
CID 2353485
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-benzoylbenzoate
CID 2371288
[2-[(4-methyl-2-pyridinyl)amino]-2-oxoethyl] 2-methylquinoline-4-carboxylate
CID 845169
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 2599908
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2-methylquinoline-4-carboxylate
CID 7351421
[2-(2-cyanoanilino)-2-oxoethyl] 2-methylquinoline-4-carboxylate
CID 2454944
[2-(2,4-dibromoanilino)-2-oxoethyl] 2-methylquinoline-4-carboxylate
CID 2105198

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-methylquinoline-4-carboxylate?
The IUPAC name of [2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-methylquinoline-4-carboxylate (CID 2484633) is [2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-methylquinoline-4-carboxylate.
What is the SMILES notation for [2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-methylquinoline-4-carboxylate?
The canonical SMILES for [2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-methylquinoline-4-carboxylate is COc1ccc(NC(=O)COC(=O)c2cc(C)nc3ccccc23)cc1OC.
What is the InChIKey of [2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-methylquinoline-4-carboxylate?
The InChIKey is PSNYQUZKZQWVGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O5/c1-13-10-16(15-6-4-5-7-17(15)22-13)21(25)28-12-20(24)23-14-8-9-18(26-2)19(11-14)27-3/h4-11H,12H2,1-3H3,(H,23,24).
What are the key properties of [2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-methylquinoline-4-carboxylate?
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-methylquinoline-4-carboxylate has a molecular weight of 380.40 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-methylquinoline-4-carboxylate is sourced from PubChem (CID 2484633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).