[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 7-methoxy-2-methylquinoline-3-carboxylate

C22H21BrN2O4 — CID 55471512

IUPAC[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 7-methoxy-2-methylquinoline-3-carboxylate
SMILESCOc1ccc2cc(C(=O)OCC(=O)NC(C)c3ccc(Br)cc3)c(C)nc2c1
InChIInChI=1S/C22H21BrN2O4/c1-13(15-4-7-17(23)8-5-15)25-21(26)12-29-22(27)19-10-16-6-9-18(28-3)11-20(16)24-14(19)2/h4-11,13H,12H2,1-3H3,(H,25,26)
InChIKeyYSNRJKAPQVMHPZ-UHFFFAOYSA-N
MW457.32 g/mol
LogP4.35
Rot. Bonds6

About [2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 7-methoxy-2-methylquinoline-3-carboxylate

[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 7-methoxy-2-methylquinoline-3-carboxylate (PubChem CID 55471512) has the molecular formula C22H21BrN2O4 and a molecular weight of 457.32 g/mol. Its IUPAC name is [2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 7-methoxy-2-methylquinoline-3-carboxylate.

Molecular Properties

Compound Name[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 7-methoxy-2-methylquinoline-3-carboxylate
PubChem CID55471512
Molecular FormulaC22H21BrN2O4
Molecular Weight457.32 g/mol
Exact Mass456.07
IUPAC Name[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 7-methoxy-2-methylquinoline-3-carboxylate
SMILESCOc1ccc2cc(C(=O)OCC(=O)NC(C)c3ccc(Br)cc3)c(C)nc2c1
InChIInChI=1S/C22H21BrN2O4/c1-13(15-4-7-17(23)8-5-15)25-21(26)12-29-22(27)19-10-16-6-9-18(28-3)11-20(16)24-14(19)2/h4-11,13H,12H2,1-3H3,(H,25,26)
InChIKeyYSNRJKAPQVMHPZ-UHFFFAOYSA-N
XLogP4.35
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.32
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate
CID 55391734
[2-[2-(4-bromophenoxy)ethyl-methylamino]-2-oxoethyl] 7-methoxy-2-methylquinoline-3-carboxylate
CID 16576188
[2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 8011202
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 7-methoxy-2-methylquinoline-3-carboxylate
CID 55471451
[2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2-methylfuran-3-carboxylate
CID 8969695
[2-[1-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 46860579
[2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 2,4-dimethoxybenzoate
CID 7726595
[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-hydroxy-4-methoxybenzoate
CID 55324979
7-methoxy-2-methyl-N-(2-methylpropyl)quinoline-3-carboxamide
CID 17425471
N-[1-(4-bromophenyl)ethyl]-2-(3-methoxyphenoxy)acetamide
CID 78760781
[2-[1-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 3-methylbenzoate
CID 46860550
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 2,4-dimethoxybenzoate
CID 2505113

Frequently Asked Questions

What is the IUPAC name of [2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 7-methoxy-2-methylquinoline-3-carboxylate?
The IUPAC name of [2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 7-methoxy-2-methylquinoline-3-carboxylate (CID 55471512) is [2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 7-methoxy-2-methylquinoline-3-carboxylate.
What is the SMILES notation for [2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 7-methoxy-2-methylquinoline-3-carboxylate?
The canonical SMILES for [2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 7-methoxy-2-methylquinoline-3-carboxylate is COc1ccc2cc(C(=O)OCC(=O)NC(C)c3ccc(Br)cc3)c(C)nc2c1.
What is the InChIKey of [2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 7-methoxy-2-methylquinoline-3-carboxylate?
The InChIKey is YSNRJKAPQVMHPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN2O4/c1-13(15-4-7-17(23)8-5-15)25-21(26)12-29-22(27)19-10-16-6-9-18(28-3)11-20(16)24-14(19)2/h4-11,13H,12H2,1-3H3,(H,25,26).
What are the key properties of [2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 7-methoxy-2-methylquinoline-3-carboxylate?
[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 7-methoxy-2-methylquinoline-3-carboxylate has a molecular weight of 457.32 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 7-methoxy-2-methylquinoline-3-carboxylate is sourced from PubChem (CID 55471512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).