[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] 2-(methoxymethyl)-4-methylquinoline-3-carboxylate

C23H23BrN2O4 — CID 55536995

IUPAC[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] 2-(methoxymethyl)-4-methylquinoline-3-carboxylate
SMILESCOCc1nc2ccccc2c(C)c1C(=O)OCC(=O)N(C)Cc1ccccc1Br
InChIInChI=1S/C23H23BrN2O4/c1-15-17-9-5-7-11-19(17)25-20(13-29-3)22(15)23(28)30-14-21(27)26(2)12-16-8-4-6-10-18(16)24/h4-11H,12-14H2,1-3H3
InChIKeyMDBUEUMYFNTQGC-UHFFFAOYSA-N
MW471.35 g/mol
LogP4.27
Rot. Bonds7

About [2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] 2-(methoxymethyl)-4-methylquinoline-3-carboxylate

[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] 2-(methoxymethyl)-4-methylquinoline-3-carboxylate (PubChem CID 55536995) has the molecular formula C23H23BrN2O4 and a molecular weight of 471.35 g/mol. Its IUPAC name is [2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] 2-(methoxymethyl)-4-methylquinoline-3-carboxylate.

Molecular Properties

Compound Name[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] 2-(methoxymethyl)-4-methylquinoline-3-carboxylate
PubChem CID55536995
Molecular FormulaC23H23BrN2O4
Molecular Weight471.35 g/mol
Exact Mass470.08
IUPAC Name[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] 2-(methoxymethyl)-4-methylquinoline-3-carboxylate
SMILESCOCc1nc2ccccc2c(C)c1C(=O)OCC(=O)N(C)Cc1ccccc1Br
InChIInChI=1S/C23H23BrN2O4/c1-15-17-9-5-7-11-19(17)25-20(13-29-3)22(15)23(28)30-14-21(27)26(2)12-16-8-4-6-10-18(16)24/h4-11H,12-14H2,1-3H3
InChIKeyMDBUEUMYFNTQGC-UHFFFAOYSA-N
XLogP4.27
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.35
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(N-methylanilino)-2-oxoethyl] 2-(methoxymethyl)-4-methylquinoline-3-carboxylate
CID 18144426
[2-(methylamino)-2-oxoethyl] 2-(methoxymethyl)-4-methylquinoline-3-carboxylate
CID 18149529
benzyl 2-(methoxymethyl)-4-methylquinoline-3-carboxylate
CID 18144423
[(E)-but-2-enyl] 2-(methoxymethyl)-4-methylquinoline-3-carboxylate
CID 55563291
[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] benzoate
CID 55319343
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(methoxymethyl)-4-methylquinoline-3-carboxylate
CID 18144482
[2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(methoxymethyl)-4-methylquinoline-3-carboxylate
CID 18144453
2-O-[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 16508594
[(E)-3-phenylprop-2-enyl] 2-(methoxymethyl)-4-methylquinoline-3-carboxylate
CID 46511818
[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] 1H-indazole-3-carboxylate
CID 16525603
[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2,4-dimethylquinoline-3-carboxylate
CID 18203251
3-cyanopropyl 2-(methoxymethyl)-4-methylquinoline-3-carboxylate
CID 46574583

Frequently Asked Questions

What is the IUPAC name of [2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] 2-(methoxymethyl)-4-methylquinoline-3-carboxylate?
The IUPAC name of [2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] 2-(methoxymethyl)-4-methylquinoline-3-carboxylate (CID 55536995) is [2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] 2-(methoxymethyl)-4-methylquinoline-3-carboxylate.
What is the SMILES notation for [2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] 2-(methoxymethyl)-4-methylquinoline-3-carboxylate?
The canonical SMILES for [2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] 2-(methoxymethyl)-4-methylquinoline-3-carboxylate is COCc1nc2ccccc2c(C)c1C(=O)OCC(=O)N(C)Cc1ccccc1Br.
What is the InChIKey of [2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] 2-(methoxymethyl)-4-methylquinoline-3-carboxylate?
The InChIKey is MDBUEUMYFNTQGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrN2O4/c1-15-17-9-5-7-11-19(17)25-20(13-29-3)22(15)23(28)30-14-21(27)26(2)12-16-8-4-6-10-18(16)24/h4-11H,12-14H2,1-3H3.
What are the key properties of [2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] 2-(methoxymethyl)-4-methylquinoline-3-carboxylate?
[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] 2-(methoxymethyl)-4-methylquinoline-3-carboxylate has a molecular weight of 471.35 g/mol, XLogP of 4.27, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] 2-(methoxymethyl)-4-methylquinoline-3-carboxylate is sourced from PubChem (CID 55536995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).