methyl 4-[[[2-(2-bromo-4,5-diethoxyphenyl)acetyl]amino]methyl]benzoate

C21H24BrNO5 — CID 55386442

IUPACmethyl 4-[[[2-(2-bromo-4,5-diethoxyphenyl)acetyl]amino]methyl]benzoate
SMILESCCOc1cc(Br)c(CC(=O)NCc2ccc(C(=O)OC)cc2)cc1OCC
InChIInChI=1S/C21H24BrNO5/c1-4-27-18-10-16(17(22)12-19(18)28-5-2)11-20(24)23-13-14-6-8-15(9-7-14)21(25)26-3/h6-10,12H,4-5,11,13H2,1-3H3,(H,23,24)
InChIKeyKICQFRMDVSYJDS-UHFFFAOYSA-N
MW450.33 g/mol
LogP3.89
Rot. Bonds9

About methyl 4-[[[2-(2-bromo-4,5-diethoxyphenyl)acetyl]amino]methyl]benzoate

methyl 4-[[[2-(2-bromo-4,5-diethoxyphenyl)acetyl]amino]methyl]benzoate (PubChem CID 55386442) has the molecular formula C21H24BrNO5 and a molecular weight of 450.33 g/mol. Its IUPAC name is methyl 4-[[[2-(2-bromo-4,5-diethoxyphenyl)acetyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[2-(2-bromo-4,5-diethoxyphenyl)acetyl]amino]methyl]benzoate
PubChem CID55386442
Molecular FormulaC21H24BrNO5
Molecular Weight450.33 g/mol
Exact Mass449.08
IUPAC Namemethyl 4-[[[2-(2-bromo-4,5-diethoxyphenyl)acetyl]amino]methyl]benzoate
SMILESCCOc1cc(Br)c(CC(=O)NCc2ccc(C(=O)OC)cc2)cc1OCC
InChIInChI=1S/C21H24BrNO5/c1-4-27-18-10-16(17(22)12-19(18)28-5-2)11-20(24)23-13-14-6-8-15(9-7-14)21(25)26-3/h6-10,12H,4-5,11,13H2,1-3H3,(H,23,24)
InChIKeyKICQFRMDVSYJDS-UHFFFAOYSA-N
XLogP3.89
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.33
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[[2-(2-bromo-4,5-diethoxyphenyl)acetyl]amino]methyl]benzoate with MolForge

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Related Compounds

2-(2-bromo-4,5-diethoxyphenyl)-N-[[4-(ethoxymethyl)phenyl]methyl]acetamide
CID 46598081
2-(2-bromo-4,5-diethoxyphenyl)-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]acetamide
CID 31553468
4-[[(2-bromo-4,5-diethoxyphenyl)methylamino]methyl]benzoic acid
CID 66533958
N'-[2-(2-bromo-4,5-diethoxyphenyl)acetyl]-3,4-dimethoxybenzohydrazide
CID 35934164
2-(2-bromo-4,5-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]acetamide
CID 9192585
2-(2-bromo-4,5-diethoxyphenyl)-N-[2-(tert-butylamino)-2-oxoethyl]acetamide
CID 41276979
methyl 4-[[[2-(3-fluoro-4-methoxyphenyl)acetyl]amino]methyl]benzoate
CID 18200158
2-(2-bromo-4,5-diethoxyphenyl)-N-[2-(methylamino)propyl]acetamide
CID 120828755
2-(2-bromo-4,5-diethoxyphenyl)-N-(furan-2-ylmethyl)acetamide
CID 51204584
N-(2-amino-2-methylpropyl)-2-(2-bromo-4,5-diethoxyphenyl)acetamide
CID 119626386
2-(2-bromo-4,5-diethoxyphenyl)-N-[2-(methylamino)propyl]acetamide;hydrochloride
CID 120828754
4-[[2-(2-bromo-4,5-diethoxyphenyl)acetyl]amino]benzamide
CID 27667129

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[2-(2-bromo-4,5-diethoxyphenyl)acetyl]amino]methyl]benzoate?
The IUPAC name of methyl 4-[[[2-(2-bromo-4,5-diethoxyphenyl)acetyl]amino]methyl]benzoate (CID 55386442) is methyl 4-[[[2-(2-bromo-4,5-diethoxyphenyl)acetyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[2-(2-bromo-4,5-diethoxyphenyl)acetyl]amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[2-(2-bromo-4,5-diethoxyphenyl)acetyl]amino]methyl]benzoate is CCOc1cc(Br)c(CC(=O)NCc2ccc(C(=O)OC)cc2)cc1OCC.
What is the InChIKey of methyl 4-[[[2-(2-bromo-4,5-diethoxyphenyl)acetyl]amino]methyl]benzoate?
The InChIKey is KICQFRMDVSYJDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrNO5/c1-4-27-18-10-16(17(22)12-19(18)28-5-2)11-20(24)23-13-14-6-8-15(9-7-14)21(25)26-3/h6-10,12H,4-5,11,13H2,1-3H3,(H,23,24).
What are the key properties of methyl 4-[[[2-(2-bromo-4,5-diethoxyphenyl)acetyl]amino]methyl]benzoate?
methyl 4-[[[2-(2-bromo-4,5-diethoxyphenyl)acetyl]amino]methyl]benzoate has a molecular weight of 450.33 g/mol, XLogP of 3.89, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[2-(2-bromo-4,5-diethoxyphenyl)acetyl]amino]methyl]benzoate is sourced from PubChem (CID 55386442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).