methyl 4-[[2-(3-bromoanilino)acetyl]amino]benzoate

C16H15BrN2O3 — CID 603629

IUPACmethyl 4-[[2-(3-bromoanilino)acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CNc2cccc(Br)c2)cc1
InChIInChI=1S/C16H15BrN2O3/c1-22-16(21)11-5-7-13(8-6-11)19-15(20)10-18-14-4-2-3-12(17)9-14/h2-9,18H,10H2,1H3,(H,19,20)
InChIKeyLLPGUDGZYPMNTA-UHFFFAOYSA-N
MW363.21 g/mol
LogP3.29
Rot. Bonds5

About methyl 4-[[2-(3-bromoanilino)acetyl]amino]benzoate

methyl 4-[[2-(3-bromoanilino)acetyl]amino]benzoate (PubChem CID 603629) has the molecular formula C16H15BrN2O3 and a molecular weight of 363.21 g/mol. Its IUPAC name is methyl 4-[[2-(3-bromoanilino)acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(3-bromoanilino)acetyl]amino]benzoate
PubChem CID603629
Molecular FormulaC16H15BrN2O3
Molecular Weight363.21 g/mol
Exact Mass362.03
IUPAC Namemethyl 4-[[2-(3-bromoanilino)acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CNc2cccc(Br)c2)cc1
InChIInChI=1S/C16H15BrN2O3/c1-22-16(21)11-5-7-13(8-6-11)19-15(20)10-18-14-4-2-3-12(17)9-14/h2-9,18H,10H2,1H3,(H,19,20)
InChIKeyLLPGUDGZYPMNTA-UHFFFAOYSA-N
XLogP3.29
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.21
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[2-(3-bromoanilino)acetyl]amino]benzamide
CID 46633398
methyl 3-[[2-(4-carbamoylanilino)-2-oxoethyl]amino]benzoate
CID 36587024
methyl 4-[[2-(3-acetylanilino)-2-oxoethyl]amino]benzoate
CID 26506872
methyl 4-[[2-[3-(propan-2-ylcarbamoyl)anilino]acetyl]amino]benzoate
CID 54833405
2-(3-bromoanilino)-N-(4-chlorophenyl)acetamide
CID 9080372
2-(3-bromoanilino)-N-(4-iodophenyl)acetamide
CID 26416177
2-(3-bromoanilino)-N-(3,4-dimethoxyphenyl)acetamide
CID 9080374
methyl 4-[[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl]amino]benzoate
CID 33159218
2-(4-bromoanilino)-N-(3-bromophenyl)acetamide
CID 7492464
methyl 4-[[2-(4-methylanilino)-2-oxoethyl]amino]benzoate
CID 7636745
methyl 3-[[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]amino]benzoate
CID 36586938
methyl 4-[[2-[3-(2-methoxyethylcarbamoyl)anilino]-2-oxoethyl]amino]benzoate
CID 54817106

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(3-bromoanilino)acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-(3-bromoanilino)acetyl]amino]benzoate (CID 603629) is methyl 4-[[2-(3-bromoanilino)acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-(3-bromoanilino)acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-(3-bromoanilino)acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)CNc2cccc(Br)c2)cc1.
What is the InChIKey of methyl 4-[[2-(3-bromoanilino)acetyl]amino]benzoate?
The InChIKey is LLPGUDGZYPMNTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O3/c1-22-16(21)11-5-7-13(8-6-11)19-15(20)10-18-14-4-2-3-12(17)9-14/h2-9,18H,10H2,1H3,(H,19,20).
What are the key properties of methyl 4-[[2-(3-bromoanilino)acetyl]amino]benzoate?
methyl 4-[[2-(3-bromoanilino)acetyl]amino]benzoate has a molecular weight of 363.21 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(3-bromoanilino)acetyl]amino]benzoate is sourced from PubChem (CID 603629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).