ethyl 2-[[(6-bromo-4-chloro-2-methoxyquinolin-3-yl)-phenylmethyl]-methylamino]acetate

C22H22BrClN2O3 — CID 59766858

IUPACethyl 2-[[(6-bromo-4-chloro-2-methoxyquinolin-3-yl)-phenylmethyl]-methylamino]acetate
SMILESCCOC(=O)CN(C)C(c1ccccc1)c1c(OC)nc2ccc(Br)cc2c1Cl
InChIInChI=1S/C22H22BrClN2O3/c1-4-29-18(27)13-26(2)21(14-8-6-5-7-9-14)19-20(24)16-12-15(23)10-11-17(16)25-22(19)28-3/h5-12,21H,4,13H2,1-3H3
InChIKeyOXPSWYSYRFIRMY-UHFFFAOYSA-N
MW477.79 g/mol
LogP5.24
Rot. Bonds7

About ethyl 2-[[(6-bromo-4-chloro-2-methoxyquinolin-3-yl)-phenylmethyl]-methylamino]acetate

ethyl 2-[[(6-bromo-4-chloro-2-methoxyquinolin-3-yl)-phenylmethyl]-methylamino]acetate (PubChem CID 59766858) has the molecular formula C22H22BrClN2O3 and a molecular weight of 477.79 g/mol. Its IUPAC name is ethyl 2-[[(6-bromo-4-chloro-2-methoxyquinolin-3-yl)-phenylmethyl]-methylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(6-bromo-4-chloro-2-methoxyquinolin-3-yl)-phenylmethyl]-methylamino]acetate
PubChem CID59766858
Molecular FormulaC22H22BrClN2O3
Molecular Weight477.79 g/mol
Exact Mass476.05
IUPAC Nameethyl 2-[[(6-bromo-4-chloro-2-methoxyquinolin-3-yl)-phenylmethyl]-methylamino]acetate
SMILESCCOC(=O)CN(C)C(c1ccccc1)c1c(OC)nc2ccc(Br)cc2c1Cl
InChIInChI=1S/C22H22BrClN2O3/c1-4-29-18(27)13-26(2)21(14-8-6-5-7-9-14)19-20(24)16-12-15(23)10-11-17(16)25-22(19)28-3/h5-12,21H,4,13H2,1-3H3
InChIKeyOXPSWYSYRFIRMY-UHFFFAOYSA-N
XLogP5.24
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.79
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[[(6-bromo-4-chloro-2-methoxyquinolin-3-yl)-phenylmethyl]-methylamino]acetate with MolForge

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Related Compounds

3-benzyl-6-bromo-4-chloro-2-methoxyquinoline
CID 59766854
ethyl 2-anilino-6-bromo-4-chloroquinoline-3-carboxylate
CID 58180803
6-bromo-4-chloro-2-methoxy-3-(2-methylpropyl)quinoline
CID 118022089
(6-bromo-4-chloro-2-methoxyquinolin-3-yl)methoxy-tri(propan-2-yl)silane
CID 123485495
ethyl 2-anilino-6-bromo-4-chloroquinoline-3-carboxylate;ethyl 6-bromo-2,4-dichloroquinoline-3-carboxylate
CID 161068399
N-(4-acetylphenyl)-N-[(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-2-(diethylamino)propanamide
CID 72548025
[(1R)-2-ethoxy-2-oxo-1-phenylethyl] 6-bromo-2-(4-bromophenyl)quinoline-4-carboxylate
CID 98105191
ethyl 5-oxo-3,4,5-triphenylpentanoate
CID 13074227
ethyl 2-(benzylamino)-6-bromo-4-chloroquinoline-3-carboxylate;ethyl 6-bromo-2,4-dichloroquinoline-3-carboxylate
CID 158248552
1-(6-bromo-2-methoxyquinolin-3-yl)-6-chloro-1-phenylhexan-2-one
CID 59239951
ethyl 2-[[(1R)-1-(2-methoxyphenyl)ethyl]-methylamino]acetate
CID 94157373
ethyl 2-(2,5-dibromoanilino)-2-phenylacetate
CID 106677188

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(6-bromo-4-chloro-2-methoxyquinolin-3-yl)-phenylmethyl]-methylamino]acetate?
The IUPAC name of ethyl 2-[[(6-bromo-4-chloro-2-methoxyquinolin-3-yl)-phenylmethyl]-methylamino]acetate (CID 59766858) is ethyl 2-[[(6-bromo-4-chloro-2-methoxyquinolin-3-yl)-phenylmethyl]-methylamino]acetate.
What is the SMILES notation for ethyl 2-[[(6-bromo-4-chloro-2-methoxyquinolin-3-yl)-phenylmethyl]-methylamino]acetate?
The canonical SMILES for ethyl 2-[[(6-bromo-4-chloro-2-methoxyquinolin-3-yl)-phenylmethyl]-methylamino]acetate is CCOC(=O)CN(C)C(c1ccccc1)c1c(OC)nc2ccc(Br)cc2c1Cl.
What is the InChIKey of ethyl 2-[[(6-bromo-4-chloro-2-methoxyquinolin-3-yl)-phenylmethyl]-methylamino]acetate?
The InChIKey is OXPSWYSYRFIRMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrClN2O3/c1-4-29-18(27)13-26(2)21(14-8-6-5-7-9-14)19-20(24)16-12-15(23)10-11-17(16)25-22(19)28-3/h5-12,21H,4,13H2,1-3H3.
What are the key properties of ethyl 2-[[(6-bromo-4-chloro-2-methoxyquinolin-3-yl)-phenylmethyl]-methylamino]acetate?
ethyl 2-[[(6-bromo-4-chloro-2-methoxyquinolin-3-yl)-phenylmethyl]-methylamino]acetate has a molecular weight of 477.79 g/mol, XLogP of 5.24, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(6-bromo-4-chloro-2-methoxyquinolin-3-yl)-phenylmethyl]-methylamino]acetate is sourced from PubChem (CID 59766858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).