[2-[2-(4-bromophenoxy)ethyl-methylamino]-2-oxoethyl] 7-methoxy-2-methylquinoline-3-carboxylate

C23H23BrN2O5 — CID 16576188

IUPAC[2-[2-(4-bromophenoxy)ethyl-methylamino]-2-oxoethyl] 7-methoxy-2-methylquinoline-3-carboxylate
SMILESCOc1ccc2cc(C(=O)OCC(=O)N(C)CCOc3ccc(Br)cc3)c(C)nc2c1
InChIInChI=1S/C23H23BrN2O5/c1-15-20(12-16-4-7-19(29-3)13-21(16)25-15)23(28)31-14-22(27)26(2)10-11-30-18-8-5-17(24)6-9-18/h4-9,12-13H,10-11,14H2,1-3H3
InChIKeySAJGRTCJDJZQBJ-UHFFFAOYSA-N
MW487.35 g/mol
LogP4.01
Rot. Bonds8

About [2-[2-(4-bromophenoxy)ethyl-methylamino]-2-oxoethyl] 7-methoxy-2-methylquinoline-3-carboxylate

[2-[2-(4-bromophenoxy)ethyl-methylamino]-2-oxoethyl] 7-methoxy-2-methylquinoline-3-carboxylate (PubChem CID 16576188) has the molecular formula C23H23BrN2O5 and a molecular weight of 487.35 g/mol. Its IUPAC name is [2-[2-(4-bromophenoxy)ethyl-methylamino]-2-oxoethyl] 7-methoxy-2-methylquinoline-3-carboxylate.

Molecular Properties

Compound Name[2-[2-(4-bromophenoxy)ethyl-methylamino]-2-oxoethyl] 7-methoxy-2-methylquinoline-3-carboxylate
PubChem CID16576188
Molecular FormulaC23H23BrN2O5
Molecular Weight487.35 g/mol
Exact Mass486.08
IUPAC Name[2-[2-(4-bromophenoxy)ethyl-methylamino]-2-oxoethyl] 7-methoxy-2-methylquinoline-3-carboxylate
SMILESCOc1ccc2cc(C(=O)OCC(=O)N(C)CCOc3ccc(Br)cc3)c(C)nc2c1
InChIInChI=1S/C23H23BrN2O5/c1-15-20(12-16-4-7-19(29-3)13-21(16)25-15)23(28)31-14-22(27)26(2)10-11-30-18-8-5-17(24)6-9-18/h4-9,12-13H,10-11,14H2,1-3H3
InChIKeySAJGRTCJDJZQBJ-UHFFFAOYSA-N
XLogP4.01
TPSA77.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.35
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(4-bromophenoxy)ethyl]-7-methoxy-N,2-dimethylquinoline-3-carboxamide
CID 24546263
7-methoxy-N,2-dimethyl-N-(2-phenoxyethyl)quinoline-3-carboxamide
CID 27822380
[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 7-methoxy-2-methylquinoline-3-carboxylate
CID 55471512
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 7-methoxy-2-methylquinoline-3-carboxylate
CID 55473337
N-[2-(3-chlorophenoxy)ethyl]-7-methoxy-N,2-dimethylquinoline-3-carboxamide
CID 34472594
[2-[bis(2-methylpropyl)amino]-2-oxoethyl] 6-methoxy-2-methylquinoline-3-carboxylate
CID 37235447
2-(2-methoxyethoxy)-N-[2-(4-methoxyphenoxy)ethyl]-N-methylacetamide
CID 103602421
(3-methyl-1,2,4-oxadiazol-5-yl)methyl 7-methoxy-2-methylquinoline-3-carboxylate
CID 18147585
[2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 6-methoxy-2-methylquinoline-3-carboxylate
CID 37235929
pyridin-2-ylmethyl 7-methoxy-2-methylquinoline-3-carboxylate
CID 18139891
N-[2-(4-bromophenoxy)ethyl]-2,4-dimethoxy-N-methylbenzamide
CID 112793987
[2-[2-(4-chlorophenoxy)ethyl-methylamino]-2-oxoethyl] 3,5-dimethoxybenzoate
CID 9228680

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-bromophenoxy)ethyl-methylamino]-2-oxoethyl] 7-methoxy-2-methylquinoline-3-carboxylate?
The IUPAC name of [2-[2-(4-bromophenoxy)ethyl-methylamino]-2-oxoethyl] 7-methoxy-2-methylquinoline-3-carboxylate (CID 16576188) is [2-[2-(4-bromophenoxy)ethyl-methylamino]-2-oxoethyl] 7-methoxy-2-methylquinoline-3-carboxylate.
What is the SMILES notation for [2-[2-(4-bromophenoxy)ethyl-methylamino]-2-oxoethyl] 7-methoxy-2-methylquinoline-3-carboxylate?
The canonical SMILES for [2-[2-(4-bromophenoxy)ethyl-methylamino]-2-oxoethyl] 7-methoxy-2-methylquinoline-3-carboxylate is COc1ccc2cc(C(=O)OCC(=O)N(C)CCOc3ccc(Br)cc3)c(C)nc2c1.
What is the InChIKey of [2-[2-(4-bromophenoxy)ethyl-methylamino]-2-oxoethyl] 7-methoxy-2-methylquinoline-3-carboxylate?
The InChIKey is SAJGRTCJDJZQBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrN2O5/c1-15-20(12-16-4-7-19(29-3)13-21(16)25-15)23(28)31-14-22(27)26(2)10-11-30-18-8-5-17(24)6-9-18/h4-9,12-13H,10-11,14H2,1-3H3.
What are the key properties of [2-[2-(4-bromophenoxy)ethyl-methylamino]-2-oxoethyl] 7-methoxy-2-methylquinoline-3-carboxylate?
[2-[2-(4-bromophenoxy)ethyl-methylamino]-2-oxoethyl] 7-methoxy-2-methylquinoline-3-carboxylate has a molecular weight of 487.35 g/mol, XLogP of 4.01, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-bromophenoxy)ethyl-methylamino]-2-oxoethyl] 7-methoxy-2-methylquinoline-3-carboxylate is sourced from PubChem (CID 16576188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).