[2-(3,5-dimethylanilino)-2-oxoethyl] 2-amino-5-bromobenzoate

C17H17BrN2O3 — CID 7149328

IUPAC[2-(3,5-dimethylanilino)-2-oxoethyl] 2-amino-5-bromobenzoate
SMILESCc1cc(C)cc(NC(=O)COC(=O)c2cc(Br)ccc2N)c1
InChIInChI=1S/C17H17BrN2O3/c1-10-5-11(2)7-13(6-10)20-16(21)9-23-17(22)14-8-12(18)3-4-15(14)19/h3-8H,9,19H2,1-2H3,(H,20,21)
InChIKeyKXASKINBCIAYRQ-UHFFFAOYSA-N
MW377.24 g/mol
LogP3.44
Rot. Bonds4

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

[2-(3,5-dimethylanilino)-2-oxoethyl] 2-amino-5-bromobenzoate (PubChem CID 7149328) has the molecular formula C17H17BrN2O3 and a molecular weight of 377.24 g/mol. Its IUPAC name is [2-(3,5-dimethylanilino)-2-oxoethyl] 2-amino-5-bromobenzoate.

Molecular Properties

Compound Name[2-(3,5-dimethylanilino)-2-oxoethyl] 2-amino-5-bromobenzoate
PubChem CID7149328
Molecular FormulaC17H17BrN2O3
Molecular Weight377.24 g/mol
Exact Mass376.04
IUPAC Name[2-(3,5-dimethylanilino)-2-oxoethyl] 2-amino-5-bromobenzoate
SMILESCc1cc(C)cc(NC(=O)COC(=O)c2cc(Br)ccc2N)c1
InChIInChI=1S/C17H17BrN2O3/c1-10-5-11(2)7-13(6-10)20-16(21)9-23-17(22)14-8-12(18)3-4-15(14)19/h3-8H,9,19H2,1-2H3,(H,20,21)
InChIKeyKXASKINBCIAYRQ-UHFFFAOYSA-N
XLogP3.44
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.24
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(3,5-dimethylanilino)-2-oxoethyl] 4-bromo-2-fluorobenzoate
CID 9387809
[2-(3-acetamidoanilino)-2-oxoethyl] 2-amino-5-bromobenzoate
CID 7149168
[2-(2,4-dimethylanilino)-2-oxoethyl] 2-amino-5-bromobenzoate
CID 7149349
[2-(2-methylanilino)-2-oxoethyl] 2-amino-5-bromobenzoate
CID 7149309
[2-(naphthalen-2-ylamino)-2-oxoethyl] 2-amino-5-bromobenzoate
CID 7149341
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-amino-5-bromobenzoate
CID 7149322
2-O-[2-(3,5-dimethylanilino)-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56505497
[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-(3,5-dimethylanilino)-2-oxoethyl] 2,4,5-trimethoxybenzoate
CID 2566389
[2-(3,5-dimethylanilino)-2-oxoethyl] 2-chlorobenzoate
CID 2624378
[2-(3,5-dimethylanilino)-2-oxoethyl] 2-methoxybenzoate
CID 2715032

Frequently Asked Questions

What is the IUPAC name of [2-(3,5-dimethylanilino)-2-oxoethyl] 2-amino-5-bromobenzoate?
The IUPAC name of [2-(3,5-dimethylanilino)-2-oxoethyl] 2-amino-5-bromobenzoate (CID 7149328) is [2-(3,5-dimethylanilino)-2-oxoethyl] 2-amino-5-bromobenzoate.
What is the SMILES notation for [2-(3,5-dimethylanilino)-2-oxoethyl] 2-amino-5-bromobenzoate?
The canonical SMILES for [2-(3,5-dimethylanilino)-2-oxoethyl] 2-amino-5-bromobenzoate is Cc1cc(C)cc(NC(=O)COC(=O)c2cc(Br)ccc2N)c1.
What is the InChIKey of [2-(3,5-dimethylanilino)-2-oxoethyl] 2-amino-5-bromobenzoate?
The InChIKey is KXASKINBCIAYRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O3/c1-10-5-11(2)7-13(6-10)20-16(21)9-23-17(22)14-8-12(18)3-4-15(14)19/h3-8H,9,19H2,1-2H3,(H,20,21).
What are the key properties of [2-(3,5-dimethylanilino)-2-oxoethyl] 2-amino-5-bromobenzoate?
[2-(3,5-dimethylanilino)-2-oxoethyl] 2-amino-5-bromobenzoate has a molecular weight of 377.24 g/mol, XLogP of 3.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,5-dimethylanilino)-2-oxoethyl] 2-amino-5-bromobenzoate is sourced from PubChem (CID 7149328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).