ethyl 2-(2-bromo-4,5-dimethoxyphenyl)-2-[2-(3,4-dimethoxyphenyl)ethylamino]acetate

C22H28BrNO6 — CID 10345147

IUPACethyl 2-(2-bromo-4,5-dimethoxyphenyl)-2-[2-(3,4-dimethoxyphenyl)ethylamino]acetate
SMILESCCOC(=O)C(NCCc1ccc(OC)c(OC)c1)c1cc(OC)c(OC)cc1Br
InChIInChI=1S/C22H28BrNO6/c1-6-30-22(25)21(15-12-19(28-4)20(29-5)13-16(15)23)24-10-9-14-7-8-17(26-2)18(11-14)27-3/h7-8,11-13,21,24H,6,9-10H2,1-5H3
InChIKeyBDFSDSGIONSZNE-UHFFFAOYSA-N
MW482.37 g/mol
LogP3.92
Rot. Bonds11

About ethyl 2-(2-bromo-4,5-dimethoxyphenyl)-2-[2-(3,4-dimethoxyphenyl)ethylamino]acetate

ethyl 2-(2-bromo-4,5-dimethoxyphenyl)-2-[2-(3,4-dimethoxyphenyl)ethylamino]acetate (PubChem CID 10345147) has the molecular formula C22H28BrNO6 and a molecular weight of 482.37 g/mol. Its IUPAC name is ethyl 2-(2-bromo-4,5-dimethoxyphenyl)-2-[2-(3,4-dimethoxyphenyl)ethylamino]acetate.

Molecular Properties

Compound Nameethyl 2-(2-bromo-4,5-dimethoxyphenyl)-2-[2-(3,4-dimethoxyphenyl)ethylamino]acetate
PubChem CID10345147
Molecular FormulaC22H28BrNO6
Molecular Weight482.37 g/mol
Exact Mass481.11
IUPAC Nameethyl 2-(2-bromo-4,5-dimethoxyphenyl)-2-[2-(3,4-dimethoxyphenyl)ethylamino]acetate
SMILESCCOC(=O)C(NCCc1ccc(OC)c(OC)c1)c1cc(OC)c(OC)cc1Br
InChIInChI=1S/C22H28BrNO6/c1-6-30-22(25)21(15-12-19(28-4)20(29-5)13-16(15)23)24-10-9-14-7-8-17(26-2)18(11-14)27-3/h7-8,11-13,21,24H,6,9-10H2,1-5H3
InChIKeyBDFSDSGIONSZNE-UHFFFAOYSA-N
XLogP3.92
TPSA75.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.37
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[2-(3,4-dimethoxyphenyl)ethylamino]-N-propylpropanamide
CID 43087369
(2R)-2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-phenylacetic acid
CID 57178217
ethyl 2-(2-bromo-4,5-dimethoxyphenyl)-2-chloroacetate
CID 62224558
2-(3-ethoxy-4-methoxyphenyl)ethylcarbamic acid
CID 16638088
methyl 2-(2-bromo-4,5-dimethoxyphenyl)-2-(prop-2-ynylamino)acetate
CID 62366681
N-[2-(3,4-dimethoxyphenyl)ethyl]carbamoyl iodide
CID 163923195
1-[2-(4-bromophenyl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]urea
CID 108891454
ethyl (2S)-2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]-3-methylbutanoate
CID 134973675
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-ethoxy-3-methoxyphenyl)propanamide
CID 19221763
ethyl 2-(5-bromo-2-methoxyphenyl)-2-(prop-2-enylamino)acetate
CID 62353678
5-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-2,3,4-trimethylbenzamide
CID 4730559
ethyl (3R)-3-amino-5-(3,4-dimethoxyphenyl)pentanoate
CID 23533716

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-bromo-4,5-dimethoxyphenyl)-2-[2-(3,4-dimethoxyphenyl)ethylamino]acetate?
The IUPAC name of ethyl 2-(2-bromo-4,5-dimethoxyphenyl)-2-[2-(3,4-dimethoxyphenyl)ethylamino]acetate (CID 10345147) is ethyl 2-(2-bromo-4,5-dimethoxyphenyl)-2-[2-(3,4-dimethoxyphenyl)ethylamino]acetate.
What is the SMILES notation for ethyl 2-(2-bromo-4,5-dimethoxyphenyl)-2-[2-(3,4-dimethoxyphenyl)ethylamino]acetate?
The canonical SMILES for ethyl 2-(2-bromo-4,5-dimethoxyphenyl)-2-[2-(3,4-dimethoxyphenyl)ethylamino]acetate is CCOC(=O)C(NCCc1ccc(OC)c(OC)c1)c1cc(OC)c(OC)cc1Br.
What is the InChIKey of ethyl 2-(2-bromo-4,5-dimethoxyphenyl)-2-[2-(3,4-dimethoxyphenyl)ethylamino]acetate?
The InChIKey is BDFSDSGIONSZNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28BrNO6/c1-6-30-22(25)21(15-12-19(28-4)20(29-5)13-16(15)23)24-10-9-14-7-8-17(26-2)18(11-14)27-3/h7-8,11-13,21,24H,6,9-10H2,1-5H3.
What are the key properties of ethyl 2-(2-bromo-4,5-dimethoxyphenyl)-2-[2-(3,4-dimethoxyphenyl)ethylamino]acetate?
ethyl 2-(2-bromo-4,5-dimethoxyphenyl)-2-[2-(3,4-dimethoxyphenyl)ethylamino]acetate has a molecular weight of 482.37 g/mol, XLogP of 3.92, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-bromo-4,5-dimethoxyphenyl)-2-[2-(3,4-dimethoxyphenyl)ethylamino]acetate is sourced from PubChem (CID 10345147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).