2-methylpropyl 4-[[2-(4-bromo-2-ethylphenoxy)acetyl]amino]benzoate

C21H24BrNO4 — CID 19201826

IUPAC2-methylpropyl 4-[[2-(4-bromo-2-ethylphenoxy)acetyl]amino]benzoate
SMILESCCc1cc(Br)ccc1OCC(=O)Nc1ccc(C(=O)OCC(C)C)cc1
InChIInChI=1S/C21H24BrNO4/c1-4-15-11-17(22)7-10-19(15)26-13-20(24)23-18-8-5-16(6-9-18)21(25)27-12-14(2)3/h5-11,14H,4,12-13H2,1-3H3,(H,23,24)
InChIKeyBADGYPKUYLROIV-UHFFFAOYSA-N
MW434.33 g/mol
LogP4.84
Rot. Bonds8

About 2-methylpropyl 4-[[2-(4-bromo-2-ethylphenoxy)acetyl]amino]benzoate

2-methylpropyl 4-[[2-(4-bromo-2-ethylphenoxy)acetyl]amino]benzoate (PubChem CID 19201826) has the molecular formula C21H24BrNO4 and a molecular weight of 434.33 g/mol. Its IUPAC name is 2-methylpropyl 4-[[2-(4-bromo-2-ethylphenoxy)acetyl]amino]benzoate.

Molecular Properties

Compound Name2-methylpropyl 4-[[2-(4-bromo-2-ethylphenoxy)acetyl]amino]benzoate
PubChem CID19201826
Molecular FormulaC21H24BrNO4
Molecular Weight434.33 g/mol
Exact Mass433.09
IUPAC Name2-methylpropyl 4-[[2-(4-bromo-2-ethylphenoxy)acetyl]amino]benzoate
SMILESCCc1cc(Br)ccc1OCC(=O)Nc1ccc(C(=O)OCC(C)C)cc1
InChIInChI=1S/C21H24BrNO4/c1-4-15-11-17(22)7-10-19(15)26-13-20(24)23-18-8-5-16(6-9-18)21(25)27-12-14(2)3/h5-11,14H,4,12-13H2,1-3H3,(H,23,24)
InChIKeyBADGYPKUYLROIV-UHFFFAOYSA-N
XLogP4.84
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.33
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-methylbutyl 4-[[2-(2,4-dibromophenoxy)acetyl]amino]benzoate
CID 19168857
2-(4-bromo-2-ethylphenoxy)-N-(3,5-dimethylphenyl)acetamide
CID 19201533
2-methylpropyl 4-[[2-(3-ethylphenoxy)acetyl]amino]benzoate
CID 19177259
(2-amino-2-oxoethyl) 4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxybenzoate
CID 55308946
2-(2,4-dibromophenoxy)-N-(4-propan-2-ylphenyl)acetamide
CID 2788023
butyl 4-[[2-(4-bromo-2-tert-butylphenoxy)acetyl]amino]benzoate
CID 19166259
methyl 4-[[2-(4-bromo-2-tert-butylphenoxy)acetyl]amino]benzoate
CID 7707998
propyl 4-[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]benzoate
CID 17189488
ethyl 4-[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]benzoate
CID 5254135
ethyl 4-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]benzoate
CID 2627574
4-[[2-(2,4-dibromophenoxy)acetyl]amino]-N-propylbenzamide
CID 17218745
2-methoxyethyl 4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxybenzoate
CID 55453302

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-[[2-(4-bromo-2-ethylphenoxy)acetyl]amino]benzoate?
The IUPAC name of 2-methylpropyl 4-[[2-(4-bromo-2-ethylphenoxy)acetyl]amino]benzoate (CID 19201826) is 2-methylpropyl 4-[[2-(4-bromo-2-ethylphenoxy)acetyl]amino]benzoate.
What is the SMILES notation for 2-methylpropyl 4-[[2-(4-bromo-2-ethylphenoxy)acetyl]amino]benzoate?
The canonical SMILES for 2-methylpropyl 4-[[2-(4-bromo-2-ethylphenoxy)acetyl]amino]benzoate is CCc1cc(Br)ccc1OCC(=O)Nc1ccc(C(=O)OCC(C)C)cc1.
What is the InChIKey of 2-methylpropyl 4-[[2-(4-bromo-2-ethylphenoxy)acetyl]amino]benzoate?
The InChIKey is BADGYPKUYLROIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrNO4/c1-4-15-11-17(22)7-10-19(15)26-13-20(24)23-18-8-5-16(6-9-18)21(25)27-12-14(2)3/h5-11,14H,4,12-13H2,1-3H3,(H,23,24).
What are the key properties of 2-methylpropyl 4-[[2-(4-bromo-2-ethylphenoxy)acetyl]amino]benzoate?
2-methylpropyl 4-[[2-(4-bromo-2-ethylphenoxy)acetyl]amino]benzoate has a molecular weight of 434.33 g/mol, XLogP of 4.84, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-[[2-(4-bromo-2-ethylphenoxy)acetyl]amino]benzoate is sourced from PubChem (CID 19201826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).