[2-(3-bromoanilino)-2-oxoethyl] 4-(diethylamino)benzoate

C19H21BrN2O3 — CID 7666010

IUPAC[2-(3-bromoanilino)-2-oxoethyl] 4-(diethylamino)benzoate
SMILESCCN(CC)c1ccc(C(=O)OCC(=O)Nc2cccc(Br)c2)cc1
InChIInChI=1S/C19H21BrN2O3/c1-3-22(4-2)17-10-8-14(9-11-17)19(24)25-13-18(23)21-16-7-5-6-15(20)12-16/h5-12H,3-4,13H2,1-2H3,(H,21,23)
InChIKeyGNLZEDSBOHKKJK-UHFFFAOYSA-N
MW405.29 g/mol
LogP4.09
Rot. Bonds7

About [2-(3-bromoanilino)-2-oxoethyl] 4-(diethylamino)benzoate

[2-(3-bromoanilino)-2-oxoethyl] 4-(diethylamino)benzoate (PubChem CID 7666010) has the molecular formula C19H21BrN2O3 and a molecular weight of 405.29 g/mol. Its IUPAC name is [2-(3-bromoanilino)-2-oxoethyl] 4-(diethylamino)benzoate.

Molecular Properties

Compound Name[2-(3-bromoanilino)-2-oxoethyl] 4-(diethylamino)benzoate
PubChem CID7666010
Molecular FormulaC19H21BrN2O3
Molecular Weight405.29 g/mol
Exact Mass404.07
IUPAC Name[2-(3-bromoanilino)-2-oxoethyl] 4-(diethylamino)benzoate
SMILESCCN(CC)c1ccc(C(=O)OCC(=O)Nc2cccc(Br)c2)cc1
InChIInChI=1S/C19H21BrN2O3/c1-3-22(4-2)17-10-8-14(9-11-17)19(24)25-13-18(23)21-16-7-5-6-15(20)12-16/h5-12H,3-4,13H2,1-2H3,(H,21,23)
InChIKeyGNLZEDSBOHKKJK-UHFFFAOYSA-N
XLogP4.09
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.29
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(3-bromoanilino)-2-oxoethyl] 4-(diethylamino)benzoate?
The IUPAC name of [2-(3-bromoanilino)-2-oxoethyl] 4-(diethylamino)benzoate (CID 7666010) is [2-(3-bromoanilino)-2-oxoethyl] 4-(diethylamino)benzoate.
What is the SMILES notation for [2-(3-bromoanilino)-2-oxoethyl] 4-(diethylamino)benzoate?
The canonical SMILES for [2-(3-bromoanilino)-2-oxoethyl] 4-(diethylamino)benzoate is CCN(CC)c1ccc(C(=O)OCC(=O)Nc2cccc(Br)c2)cc1.
What is the InChIKey of [2-(3-bromoanilino)-2-oxoethyl] 4-(diethylamino)benzoate?
The InChIKey is GNLZEDSBOHKKJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN2O3/c1-3-22(4-2)17-10-8-14(9-11-17)19(24)25-13-18(23)21-16-7-5-6-15(20)12-16/h5-12H,3-4,13H2,1-2H3,(H,21,23).
What are the key properties of [2-(3-bromoanilino)-2-oxoethyl] 4-(diethylamino)benzoate?
[2-(3-bromoanilino)-2-oxoethyl] 4-(diethylamino)benzoate has a molecular weight of 405.29 g/mol, XLogP of 4.09, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-bromoanilino)-2-oxoethyl] 4-(diethylamino)benzoate is sourced from PubChem (CID 7666010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).