[2-(2-ethoxyanilino)-2-oxoethyl] 2-amino-5-bromobenzoate

C17H17BrN2O4 — CID 7149321

IUPAC[2-(2-ethoxyanilino)-2-oxoethyl] 2-amino-5-bromobenzoate
SMILESCCOc1ccccc1NC(=O)COC(=O)c1cc(Br)ccc1N
InChIInChI=1S/C17H17BrN2O4/c1-2-23-15-6-4-3-5-14(15)20-16(21)10-24-17(22)12-9-11(18)7-8-13(12)19/h3-9H,2,10,19H2,1H3,(H,20,21)
InChIKeyPMIMUIRUCCQUEH-UHFFFAOYSA-N
MW393.24 g/mol
LogP3.23
Rot. Bonds6

About [2-(2-ethoxyanilino)-2-oxoethyl] 2-amino-5-bromobenzoate

[2-(2-ethoxyanilino)-2-oxoethyl] 2-amino-5-bromobenzoate (PubChem CID 7149321) has the molecular formula C17H17BrN2O4 and a molecular weight of 393.24 g/mol. Its IUPAC name is [2-(2-ethoxyanilino)-2-oxoethyl] 2-amino-5-bromobenzoate.

Molecular Properties

Compound Name[2-(2-ethoxyanilino)-2-oxoethyl] 2-amino-5-bromobenzoate
PubChem CID7149321
Molecular FormulaC17H17BrN2O4
Molecular Weight393.24 g/mol
Exact Mass392.04
IUPAC Name[2-(2-ethoxyanilino)-2-oxoethyl] 2-amino-5-bromobenzoate
SMILESCCOc1ccccc1NC(=O)COC(=O)c1cc(Br)ccc1N
InChIInChI=1S/C17H17BrN2O4/c1-2-23-15-6-4-3-5-14(15)20-16(21)10-24-17(22)12-9-11(18)7-8-13(12)19/h3-9H,2,10,19H2,1H3,(H,20,21)
InChIKeyPMIMUIRUCCQUEH-UHFFFAOYSA-N
XLogP3.23
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.24
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[2-(2-ethoxyanilino)-2-oxoethyl] 2-amino-5-chlorobenzoate
CID 7472435
[2-(2-ethoxyanilino)-2-oxoethyl] 4-bromo-2-fluorobenzoate
CID 9387802
[2-(2-ethylanilino)-2-oxoethyl] 2-amino-5-bromobenzoate
CID 7149336
[2-(2-methylanilino)-2-oxoethyl] 2-amino-5-bromobenzoate
CID 7149309
[2-(2-ethoxyanilino)-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 2616323
[2-(2-ethoxyanilino)-2-oxoethyl] 2-(4-bromophenoxy)acetate
CID 9140411
[2-(2-ethoxyanilino)-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate
CID 35987517
[2-(2-ethoxyanilino)-2-oxoethyl] 2-phenylmethoxybenzoate
CID 2605845
[2-(2-ethoxyanilino)-2-oxoethyl] 2-ethylsulfonylbenzoate
CID 8855243
[2-(2,4-dimethylanilino)-2-oxoethyl] 2-amino-5-bromobenzoate
CID 7149349
3-O-[2-(2-ethoxyanilino)-2-oxoethyl] 1-O-methyl benzene-1,3-dicarboxylate
CID 46860631
[2-(2,5-difluoroanilino)-2-oxoethyl] 2-amino-5-bromobenzoate
CID 7149171

Frequently Asked Questions

What is the IUPAC name of [2-(2-ethoxyanilino)-2-oxoethyl] 2-amino-5-bromobenzoate?
The IUPAC name of [2-(2-ethoxyanilino)-2-oxoethyl] 2-amino-5-bromobenzoate (CID 7149321) is [2-(2-ethoxyanilino)-2-oxoethyl] 2-amino-5-bromobenzoate.
What is the SMILES notation for [2-(2-ethoxyanilino)-2-oxoethyl] 2-amino-5-bromobenzoate?
The canonical SMILES for [2-(2-ethoxyanilino)-2-oxoethyl] 2-amino-5-bromobenzoate is CCOc1ccccc1NC(=O)COC(=O)c1cc(Br)ccc1N.
What is the InChIKey of [2-(2-ethoxyanilino)-2-oxoethyl] 2-amino-5-bromobenzoate?
The InChIKey is PMIMUIRUCCQUEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O4/c1-2-23-15-6-4-3-5-14(15)20-16(21)10-24-17(22)12-9-11(18)7-8-13(12)19/h3-9H,2,10,19H2,1H3,(H,20,21).
What are the key properties of [2-(2-ethoxyanilino)-2-oxoethyl] 2-amino-5-bromobenzoate?
[2-(2-ethoxyanilino)-2-oxoethyl] 2-amino-5-bromobenzoate has a molecular weight of 393.24 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-ethoxyanilino)-2-oxoethyl] 2-amino-5-bromobenzoate is sourced from PubChem (CID 7149321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).