[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 5-bromo-2-chlorobenzoate

C18H17BrClNO5 — CID 2587253

IUPAC[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 5-bromo-2-chlorobenzoate
SMILESCOc1ccc(CNC(=O)COC(=O)c2cc(Br)ccc2Cl)cc1OC
InChIInChI=1S/C18H17BrClNO5/c1-24-15-6-3-11(7-16(15)25-2)9-21-17(22)10-26-18(23)13-8-12(19)4-5-14(13)20/h3-8H,9-10H2,1-2H3,(H,21,22)
InChIKeyQREFPYZDCQTUNT-UHFFFAOYSA-N
MW442.69 g/mol
LogP3.59
Rot. Bonds7

About [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 5-bromo-2-chlorobenzoate

[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 5-bromo-2-chlorobenzoate (PubChem CID 2587253) has the molecular formula C18H17BrClNO5 and a molecular weight of 442.69 g/mol. Its IUPAC name is [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 5-bromo-2-chlorobenzoate.

Molecular Properties

Compound Name[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 5-bromo-2-chlorobenzoate
PubChem CID2587253
Molecular FormulaC18H17BrClNO5
Molecular Weight442.69 g/mol
Exact Mass441.00
IUPAC Name[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 5-bromo-2-chlorobenzoate
SMILESCOc1ccc(CNC(=O)COC(=O)c2cc(Br)ccc2Cl)cc1OC
InChIInChI=1S/C18H17BrClNO5/c1-24-15-6-3-11(7-16(15)25-2)9-21-17(22)10-26-18(23)13-8-12(19)4-5-14(13)20/h3-8H,9-10H2,1-2H3,(H,21,22)
InChIKeyQREFPYZDCQTUNT-UHFFFAOYSA-N
XLogP3.59
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.69
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 2,4,5-trimethoxybenzoate
CID 2566071
[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
CID 2484869
[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate
CID 7766111
2-(4-bromo-2-chlorophenoxy)-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
CID 27893473
[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 7523020
[2-(benzylcarbamoylamino)-2-oxoethyl] 5-bromo-2-chlorobenzoate
CID 2092965
[2-(tert-butylamino)-2-oxoethyl] 5-bromo-2-chlorobenzoate
CID 2120151
[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 6-chloro-2H-chromene-3-carboxylate
CID 55443931
2-(4-bromo-2-chlorophenoxy)-N-[(4-methoxyphenyl)methyl]acetamide
CID 1287772
2-(2-chlorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 9242490
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-amino-5-bromobenzoate
CID 7149322
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-acetamido-4,5-dimethoxybenzoate
CID 41279748

Frequently Asked Questions

What is the IUPAC name of [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 5-bromo-2-chlorobenzoate?
The IUPAC name of [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 5-bromo-2-chlorobenzoate (CID 2587253) is [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 5-bromo-2-chlorobenzoate.
What is the SMILES notation for [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 5-bromo-2-chlorobenzoate?
The canonical SMILES for [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 5-bromo-2-chlorobenzoate is COc1ccc(CNC(=O)COC(=O)c2cc(Br)ccc2Cl)cc1OC.
What is the InChIKey of [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 5-bromo-2-chlorobenzoate?
The InChIKey is QREFPYZDCQTUNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrClNO5/c1-24-15-6-3-11(7-16(15)25-2)9-21-17(22)10-26-18(23)13-8-12(19)4-5-14(13)20/h3-8H,9-10H2,1-2H3,(H,21,22).
What are the key properties of [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 5-bromo-2-chlorobenzoate?
[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 5-bromo-2-chlorobenzoate has a molecular weight of 442.69 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 5-bromo-2-chlorobenzoate is sourced from PubChem (CID 2587253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).