[2-(3-acetamidoanilino)-2-oxoethyl] 2-amino-5-bromobenzoate

C17H16BrN3O4 — CID 7149168

IUPAC[2-(3-acetamidoanilino)-2-oxoethyl] 2-amino-5-bromobenzoate
SMILESCC(=O)Nc1cccc(NC(=O)COC(=O)c2cc(Br)ccc2N)c1
InChIInChI=1S/C17H16BrN3O4/c1-10(22)20-12-3-2-4-13(8-12)21-16(23)9-25-17(24)14-7-11(18)5-6-15(14)19/h2-8H,9,19H2,1H3,(H,20,22)(H,21,23)
InChIKeyVMBIYPWNAYTWGZ-UHFFFAOYSA-N
MW406.24 g/mol
LogP2.79
Rot. Bonds5

About [2-(3-acetamidoanilino)-2-oxoethyl] 2-amino-5-bromobenzoate

[2-(3-acetamidoanilino)-2-oxoethyl] 2-amino-5-bromobenzoate (PubChem CID 7149168) has the molecular formula C17H16BrN3O4 and a molecular weight of 406.24 g/mol. Its IUPAC name is [2-(3-acetamidoanilino)-2-oxoethyl] 2-amino-5-bromobenzoate.

Molecular Properties

Compound Name[2-(3-acetamidoanilino)-2-oxoethyl] 2-amino-5-bromobenzoate
PubChem CID7149168
Molecular FormulaC17H16BrN3O4
Molecular Weight406.24 g/mol
Exact Mass405.03
IUPAC Name[2-(3-acetamidoanilino)-2-oxoethyl] 2-amino-5-bromobenzoate
SMILESCC(=O)Nc1cccc(NC(=O)COC(=O)c2cc(Br)ccc2N)c1
InChIInChI=1S/C17H16BrN3O4/c1-10(22)20-12-3-2-4-13(8-12)21-16(23)9-25-17(24)14-7-11(18)5-6-15(14)19/h2-8H,9,19H2,1H3,(H,20,22)(H,21,23)
InChIKeyVMBIYPWNAYTWGZ-UHFFFAOYSA-N
XLogP2.79
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.24
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(3,5-dimethylanilino)-2-oxoethyl] 2-amino-5-bromobenzoate
CID 7149328
[2-(naphthalen-2-ylamino)-2-oxoethyl] 2-amino-5-bromobenzoate
CID 7149341
[2-(3-acetylanilino)-2-oxoethyl] 5-bromo-2-chlorobenzoate
CID 7950588
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-amino-5-bromobenzoate
CID 7149322
[2-(2-methylanilino)-2-oxoethyl] 2-amino-5-bromobenzoate
CID 7149309
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-amino-5-bromobenzoate
CID 7149287
[2-(2-ethylanilino)-2-oxoethyl] 2-amino-5-bromobenzoate
CID 7149336
[2-(3-acetamidoanilino)-2-oxoethyl] 2-phenylbenzoate
CID 7229076
[2-(3-acetamidoanilino)-2-oxoethyl] 2,5-dichlorobenzoate
CID 7722951
[2-(3-methylanilino)-2-oxoethyl] 4-bromo-2-fluorobenzoate
CID 9387784
[2-(2,4-dimethylanilino)-2-oxoethyl] 2-amino-5-bromobenzoate
CID 7149349
[2-(2-ethoxyanilino)-2-oxoethyl] 2-amino-5-bromobenzoate
CID 7149321

Frequently Asked Questions

What is the IUPAC name of [2-(3-acetamidoanilino)-2-oxoethyl] 2-amino-5-bromobenzoate?
The IUPAC name of [2-(3-acetamidoanilino)-2-oxoethyl] 2-amino-5-bromobenzoate (CID 7149168) is [2-(3-acetamidoanilino)-2-oxoethyl] 2-amino-5-bromobenzoate.
What is the SMILES notation for [2-(3-acetamidoanilino)-2-oxoethyl] 2-amino-5-bromobenzoate?
The canonical SMILES for [2-(3-acetamidoanilino)-2-oxoethyl] 2-amino-5-bromobenzoate is CC(=O)Nc1cccc(NC(=O)COC(=O)c2cc(Br)ccc2N)c1.
What is the InChIKey of [2-(3-acetamidoanilino)-2-oxoethyl] 2-amino-5-bromobenzoate?
The InChIKey is VMBIYPWNAYTWGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN3O4/c1-10(22)20-12-3-2-4-13(8-12)21-16(23)9-25-17(24)14-7-11(18)5-6-15(14)19/h2-8H,9,19H2,1H3,(H,20,22)(H,21,23).
What are the key properties of [2-(3-acetamidoanilino)-2-oxoethyl] 2-amino-5-bromobenzoate?
[2-(3-acetamidoanilino)-2-oxoethyl] 2-amino-5-bromobenzoate has a molecular weight of 406.24 g/mol, XLogP of 2.79, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-acetamidoanilino)-2-oxoethyl] 2-amino-5-bromobenzoate is sourced from PubChem (CID 7149168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).