4-bromo-2-[[4-(2-ethylbutanoylamino)benzoyl]amino]benzoic acid

C20H21BrN2O4 — CID 17362944

IUPAC4-bromo-2-[[4-(2-ethylbutanoylamino)benzoyl]amino]benzoic acid
SMILESCCC(CC)C(=O)Nc1ccc(C(=O)Nc2cc(Br)ccc2C(=O)O)cc1
InChIInChI=1S/C20H21BrN2O4/c1-3-12(4-2)18(24)22-15-8-5-13(6-9-15)19(25)23-17-11-14(21)7-10-16(17)20(26)27/h5-12H,3-4H2,1-2H3,(H,22,24)(H,23,25)(H,26,27)
InChIKeyWJXGDZFXSDYJRB-UHFFFAOYSA-N
MW433.30 g/mol
LogP4.77
Rot. Bonds7

About 4-bromo-2-[[4-(2-ethylbutanoylamino)benzoyl]amino]benzoic acid

4-bromo-2-[[4-(2-ethylbutanoylamino)benzoyl]amino]benzoic acid (PubChem CID 17362944) has the molecular formula C20H21BrN2O4 and a molecular weight of 433.30 g/mol. Its IUPAC name is 4-bromo-2-[[4-(2-ethylbutanoylamino)benzoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-bromo-2-[[4-(2-ethylbutanoylamino)benzoyl]amino]benzoic acid
PubChem CID17362944
Molecular FormulaC20H21BrN2O4
Molecular Weight433.30 g/mol
Exact Mass432.07
IUPAC Name4-bromo-2-[[4-(2-ethylbutanoylamino)benzoyl]amino]benzoic acid
SMILESCCC(CC)C(=O)Nc1ccc(C(=O)Nc2cc(Br)ccc2C(=O)O)cc1
InChIInChI=1S/C20H21BrN2O4/c1-3-12(4-2)18(24)22-15-8-5-13(6-9-15)19(25)23-17-11-14(21)7-10-16(17)20(26)27/h5-12H,3-4H2,1-2H3,(H,22,24)(H,23,25)(H,26,27)
InChIKeyWJXGDZFXSDYJRB-UHFFFAOYSA-N
XLogP4.77
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.30
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

dimethyl 2-[[4-(2-ethylbutanoylamino)benzoyl]amino]benzene-1,4-dicarboxylate
CID 17309062
N-(3,5-dibromo-4-hydroxyphenyl)-4-(2-ethylbutanoylamino)benzamide
CID 17172041
N-(3,5-dimethylphenyl)-4-(2-ethylbutanoylamino)benzamide
CID 17309070
2-[(4-acetamidobenzoyl)amino]-5-bromobenzoic acid
CID 5181471
N-(4-bromo-3-methylphenyl)-4-(2-ethylbutanoylamino)benzamide
CID 17309171
N-(2,5-dimethylphenyl)-4-(2-ethylbutanoylamino)benzamide
CID 17309132
N-(4-bromophenyl)-3-(2-ethylbutanoylamino)benzamide
CID 1241654
4-(2-ethylbutanoylamino)-N-(2-methylphenyl)benzamide
CID 17309184
4-bromo-2-[(4-iodophenyl)carbamoylamino]benzoic acid
CID 63548976
N-(2,3-dimethylphenyl)-4-(2-ethylbutanoylamino)benzamide
CID 17309087
2-[(4-bromobenzoyl)amino]-4-fluorobenzoic acid
CID 24709582
4-bromo-2-[(4-bromo-3-fluorobenzoyl)amino]benzoic acid
CID 63405102

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[[4-(2-ethylbutanoylamino)benzoyl]amino]benzoic acid?
The IUPAC name of 4-bromo-2-[[4-(2-ethylbutanoylamino)benzoyl]amino]benzoic acid (CID 17362944) is 4-bromo-2-[[4-(2-ethylbutanoylamino)benzoyl]amino]benzoic acid.
What is the SMILES notation for 4-bromo-2-[[4-(2-ethylbutanoylamino)benzoyl]amino]benzoic acid?
The canonical SMILES for 4-bromo-2-[[4-(2-ethylbutanoylamino)benzoyl]amino]benzoic acid is CCC(CC)C(=O)Nc1ccc(C(=O)Nc2cc(Br)ccc2C(=O)O)cc1.
What is the InChIKey of 4-bromo-2-[[4-(2-ethylbutanoylamino)benzoyl]amino]benzoic acid?
The InChIKey is WJXGDZFXSDYJRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN2O4/c1-3-12(4-2)18(24)22-15-8-5-13(6-9-15)19(25)23-17-11-14(21)7-10-16(17)20(26)27/h5-12H,3-4H2,1-2H3,(H,22,24)(H,23,25)(H,26,27).
What are the key properties of 4-bromo-2-[[4-(2-ethylbutanoylamino)benzoyl]amino]benzoic acid?
4-bromo-2-[[4-(2-ethylbutanoylamino)benzoyl]amino]benzoic acid has a molecular weight of 433.30 g/mol, XLogP of 4.77, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[[4-(2-ethylbutanoylamino)benzoyl]amino]benzoic acid is sourced from PubChem (CID 17362944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).