2-methylpropyl 4-[3-(2-bromo-4,5-dimethoxyphenyl)propanoylamino]benzoate

C22H26BrNO5 — CID 1406247

IUPAC2-methylpropyl 4-[3-(2-bromo-4,5-dimethoxyphenyl)propanoylamino]benzoate
SMILESCOc1cc(Br)c(CCC(=O)Nc2ccc(C(=O)OCC(C)C)cc2)cc1OC
InChIInChI=1S/C22H26BrNO5/c1-14(2)13-29-22(26)15-5-8-17(9-6-15)24-21(25)10-7-16-11-19(27-3)20(28-4)12-18(16)23/h5-6,8-9,11-12,14H,7,10,13H2,1-4H3,(H,24,25)
InChIKeyPPPLYUWEEMAKSK-UHFFFAOYSA-N
MW464.36 g/mol
LogP4.85
Rot. Bonds9

About 2-methylpropyl 4-[3-(2-bromo-4,5-dimethoxyphenyl)propanoylamino]benzoate

2-methylpropyl 4-[3-(2-bromo-4,5-dimethoxyphenyl)propanoylamino]benzoate (PubChem CID 1406247) has the molecular formula C22H26BrNO5 and a molecular weight of 464.36 g/mol. Its IUPAC name is 2-methylpropyl 4-[3-(2-bromo-4,5-dimethoxyphenyl)propanoylamino]benzoate.

Molecular Properties

Compound Name2-methylpropyl 4-[3-(2-bromo-4,5-dimethoxyphenyl)propanoylamino]benzoate
PubChem CID1406247
Molecular FormulaC22H26BrNO5
Molecular Weight464.36 g/mol
Exact Mass463.10
IUPAC Name2-methylpropyl 4-[3-(2-bromo-4,5-dimethoxyphenyl)propanoylamino]benzoate
SMILESCOc1cc(Br)c(CCC(=O)Nc2ccc(C(=O)OCC(C)C)cc2)cc1OC
InChIInChI=1S/C22H26BrNO5/c1-14(2)13-29-22(26)15-5-8-17(9-6-15)24-21(25)10-7-16-11-19(27-3)20(28-4)12-18(16)23/h5-6,8-9,11-12,14H,7,10,13H2,1-4H3,(H,24,25)
InChIKeyPPPLYUWEEMAKSK-UHFFFAOYSA-N
XLogP4.85
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.36
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[3-(2-bromo-4,5-dimethoxyphenyl)propanoylamino]benzoate
CID 1406242
3-(2-bromo-4,5-dimethoxyphenyl)-N-(4-methylphenyl)propanamide
CID 1406214
3-(2-bromo-4,5-dimethoxyphenyl)-N-(4-methoxyphenyl)propanamide
CID 1406231
3-(2-bromo-4,5-dimethoxyphenyl)-N-(4-butylphenyl)propanamide
CID 2071397
3-(2-bromo-4,5-dimethoxyphenyl)-N-(4-nitrophenyl)propanamide
CID 19236734
3-(2-bromo-4,5-dimethoxyphenyl)-N-(4-piperidin-1-ylphenyl)propanamide
CID 1406329
2-methylpropyl 4-(octanoylamino)benzoate
CID 3528525
2-methylpropyl 4-[[2-(4-bromo-2-ethylphenoxy)acetyl]amino]benzoate
CID 19201826
3-(2-bromo-4,5-dimethoxyphenyl)-N-(4-methyl-3-nitrophenyl)propanamide
CID 1406314
3-(2-bromo-4,5-dimethoxyphenyl)-N-(4-chloro-3-nitrophenyl)propanamide
CID 1406313
3-(2-bromo-4,5-dimethoxyphenyl)-N-(2,4-dimethoxyphenyl)propanamide
CID 1406234
3-(2-bromo-4,5-dimethoxyphenyl)-N-(2-ethylphenyl)propanamide
CID 1406221

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-[3-(2-bromo-4,5-dimethoxyphenyl)propanoylamino]benzoate?
The IUPAC name of 2-methylpropyl 4-[3-(2-bromo-4,5-dimethoxyphenyl)propanoylamino]benzoate (CID 1406247) is 2-methylpropyl 4-[3-(2-bromo-4,5-dimethoxyphenyl)propanoylamino]benzoate.
What is the SMILES notation for 2-methylpropyl 4-[3-(2-bromo-4,5-dimethoxyphenyl)propanoylamino]benzoate?
The canonical SMILES for 2-methylpropyl 4-[3-(2-bromo-4,5-dimethoxyphenyl)propanoylamino]benzoate is COc1cc(Br)c(CCC(=O)Nc2ccc(C(=O)OCC(C)C)cc2)cc1OC.
What is the InChIKey of 2-methylpropyl 4-[3-(2-bromo-4,5-dimethoxyphenyl)propanoylamino]benzoate?
The InChIKey is PPPLYUWEEMAKSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrNO5/c1-14(2)13-29-22(26)15-5-8-17(9-6-15)24-21(25)10-7-16-11-19(27-3)20(28-4)12-18(16)23/h5-6,8-9,11-12,14H,7,10,13H2,1-4H3,(H,24,25).
What are the key properties of 2-methylpropyl 4-[3-(2-bromo-4,5-dimethoxyphenyl)propanoylamino]benzoate?
2-methylpropyl 4-[3-(2-bromo-4,5-dimethoxyphenyl)propanoylamino]benzoate has a molecular weight of 464.36 g/mol, XLogP of 4.85, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-[3-(2-bromo-4,5-dimethoxyphenyl)propanoylamino]benzoate is sourced from PubChem (CID 1406247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).