[2-(2-bromoanilino)-2-oxoethyl] 3-(ethoxycarbonylamino)benzoate

C18H17BrN2O5 — CID 46666565

IUPAC[2-(2-bromoanilino)-2-oxoethyl] 3-(ethoxycarbonylamino)benzoate
SMILESCCOC(=O)Nc1cccc(C(=O)OCC(=O)Nc2ccccc2Br)c1
InChIInChI=1S/C18H17BrN2O5/c1-2-25-18(24)20-13-7-5-6-12(10-13)17(23)26-11-16(22)21-15-9-4-3-8-14(15)19/h3-10H,2,11H2,1H3,(H,20,24)(H,21,22)
InChIKeySHELMIXDSGSTOB-UHFFFAOYSA-N
MW421.25 g/mol
LogP3.81
Rot. Bonds6

About [2-(2-bromoanilino)-2-oxoethyl] 3-(ethoxycarbonylamino)benzoate

[2-(2-bromoanilino)-2-oxoethyl] 3-(ethoxycarbonylamino)benzoate (PubChem CID 46666565) has the molecular formula C18H17BrN2O5 and a molecular weight of 421.25 g/mol. Its IUPAC name is [2-(2-bromoanilino)-2-oxoethyl] 3-(ethoxycarbonylamino)benzoate.

Molecular Properties

Compound Name[2-(2-bromoanilino)-2-oxoethyl] 3-(ethoxycarbonylamino)benzoate
PubChem CID46666565
Molecular FormulaC18H17BrN2O5
Molecular Weight421.25 g/mol
Exact Mass420.03
IUPAC Name[2-(2-bromoanilino)-2-oxoethyl] 3-(ethoxycarbonylamino)benzoate
SMILESCCOC(=O)Nc1cccc(C(=O)OCC(=O)Nc2ccccc2Br)c1
InChIInChI=1S/C18H17BrN2O5/c1-2-25-18(24)20-13-7-5-6-12(10-13)17(23)26-11-16(22)21-15-9-4-3-8-14(15)19/h3-10H,2,11H2,1H3,(H,20,24)(H,21,22)
InChIKeySHELMIXDSGSTOB-UHFFFAOYSA-N
XLogP3.81
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.25
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2-bromoanilino)-2-oxoethyl] 3-methylbenzoate
CID 2563236
[2-(2-bromoanilino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 2607745
[2-(2,3-dimethylanilino)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8520728
[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] 3-acetamidobenzoate
CID 42970130
ethyl 3-[[2-(2-bromoanilino)-2-oxoethyl]-ethylamino]benzoate
CID 55916659
N-(3-acetylphenyl)-N'-(2-bromophenyl)propanediamide
CID 108956143
[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 3-bromobenzoate
CID 9017331
ethyl N-[3-(ethoxycarbonylamino)phenyl]carbamate
CID 897252
[2-(3-acetylanilino)-2-oxoethyl] 3-acetamidobenzoate
CID 2582150
[2-(4-acetamidoanilino)-2-oxoethyl] 3-acetamidobenzoate
CID 2582447
[2-(2-bromoanilino)-2-oxoethyl] 4-(dimethylamino)benzoate
CID 2519508
[2-[1-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-(ethoxycarbonylamino)benzoate
CID 46666368

Frequently Asked Questions

What is the IUPAC name of [2-(2-bromoanilino)-2-oxoethyl] 3-(ethoxycarbonylamino)benzoate?
The IUPAC name of [2-(2-bromoanilino)-2-oxoethyl] 3-(ethoxycarbonylamino)benzoate (CID 46666565) is [2-(2-bromoanilino)-2-oxoethyl] 3-(ethoxycarbonylamino)benzoate.
What is the SMILES notation for [2-(2-bromoanilino)-2-oxoethyl] 3-(ethoxycarbonylamino)benzoate?
The canonical SMILES for [2-(2-bromoanilino)-2-oxoethyl] 3-(ethoxycarbonylamino)benzoate is CCOC(=O)Nc1cccc(C(=O)OCC(=O)Nc2ccccc2Br)c1.
What is the InChIKey of [2-(2-bromoanilino)-2-oxoethyl] 3-(ethoxycarbonylamino)benzoate?
The InChIKey is SHELMIXDSGSTOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN2O5/c1-2-25-18(24)20-13-7-5-6-12(10-13)17(23)26-11-16(22)21-15-9-4-3-8-14(15)19/h3-10H,2,11H2,1H3,(H,20,24)(H,21,22).
What are the key properties of [2-(2-bromoanilino)-2-oxoethyl] 3-(ethoxycarbonylamino)benzoate?
[2-(2-bromoanilino)-2-oxoethyl] 3-(ethoxycarbonylamino)benzoate has a molecular weight of 421.25 g/mol, XLogP of 3.81, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-bromoanilino)-2-oxoethyl] 3-(ethoxycarbonylamino)benzoate is sourced from PubChem (CID 46666565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).