ethyl 3-[[2-(2-bromoanilino)-2-oxoethyl]-ethylamino]benzoate

C19H21BrN2O3 — CID 55916659

IUPACethyl 3-[[2-(2-bromoanilino)-2-oxoethyl]-ethylamino]benzoate
SMILESCCOC(=O)c1cccc(N(CC)CC(=O)Nc2ccccc2Br)c1
InChIInChI=1S/C19H21BrN2O3/c1-3-22(13-18(23)21-17-11-6-5-10-16(17)20)15-9-7-8-14(12-15)19(24)25-4-2/h5-12H,3-4,13H2,1-2H3,(H,21,23)
InChIKeyIWVWCXBYJQEMMV-UHFFFAOYSA-N
MW405.29 g/mol
LogP4.09
Rot. Bonds7

About ethyl 3-[[2-(2-bromoanilino)-2-oxoethyl]-ethylamino]benzoate

ethyl 3-[[2-(2-bromoanilino)-2-oxoethyl]-ethylamino]benzoate (PubChem CID 55916659) has the molecular formula C19H21BrN2O3 and a molecular weight of 405.29 g/mol. Its IUPAC name is ethyl 3-[[2-(2-bromoanilino)-2-oxoethyl]-ethylamino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[2-(2-bromoanilino)-2-oxoethyl]-ethylamino]benzoate
PubChem CID55916659
Molecular FormulaC19H21BrN2O3
Molecular Weight405.29 g/mol
Exact Mass404.07
IUPAC Nameethyl 3-[[2-(2-bromoanilino)-2-oxoethyl]-ethylamino]benzoate
SMILESCCOC(=O)c1cccc(N(CC)CC(=O)Nc2ccccc2Br)c1
InChIInChI=1S/C19H21BrN2O3/c1-3-22(13-18(23)21-17-11-6-5-10-16(17)20)15-9-7-8-14(12-15)19(24)25-4-2/h5-12H,3-4,13H2,1-2H3,(H,21,23)
InChIKeyIWVWCXBYJQEMMV-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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Related Compounds

ethyl 3-[ethyl-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]amino]benzoate
CID 47064513
ethyl 3-[[2-(2-chloro-4-nitroanilino)-2-oxoethyl]-ethylamino]benzoate
CID 55917043
[2-(2-bromoanilino)-2-oxoethyl] 3-methylbenzoate
CID 2563236
[2-(2-bromoanilino)-2-oxoethyl] 3-(ethoxycarbonylamino)benzoate
CID 46666565
2-(3-amino-N-ethylanilino)-N-(2-methylphenyl)acetamide
CID 63229896
ethyl 4-[[3-(2-bromoanilino)-3-oxopropyl]amino]benzoate
CID 109042098
ethyl 3-[cyanomethyl(ethyl)amino]benzoate
CID 122156568
2-[[2-(N-ethyl-3-methylanilino)acetyl]amino]benzamide
CID 47078032
2-(3-acetyl-N-methylsulfonylanilino)-N-(2-bromophenyl)acetamide
CID 2962960
ethyl 3-[[2-[[4-(difluoromethoxy)phenyl]methylamino]-2-oxoethyl]-ethylamino]benzoate
CID 55916657
ethyl 3-[[2-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-2-oxoethyl]-ethylamino]benzoate
CID 55916148
ethyl 3-[bis(2-hydroxypropyl)amino]benzoate
CID 101317489

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-(2-bromoanilino)-2-oxoethyl]-ethylamino]benzoate?
The IUPAC name of ethyl 3-[[2-(2-bromoanilino)-2-oxoethyl]-ethylamino]benzoate (CID 55916659) is ethyl 3-[[2-(2-bromoanilino)-2-oxoethyl]-ethylamino]benzoate.
What is the SMILES notation for ethyl 3-[[2-(2-bromoanilino)-2-oxoethyl]-ethylamino]benzoate?
The canonical SMILES for ethyl 3-[[2-(2-bromoanilino)-2-oxoethyl]-ethylamino]benzoate is CCOC(=O)c1cccc(N(CC)CC(=O)Nc2ccccc2Br)c1.
What is the InChIKey of ethyl 3-[[2-(2-bromoanilino)-2-oxoethyl]-ethylamino]benzoate?
The InChIKey is IWVWCXBYJQEMMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN2O3/c1-3-22(13-18(23)21-17-11-6-5-10-16(17)20)15-9-7-8-14(12-15)19(24)25-4-2/h5-12H,3-4,13H2,1-2H3,(H,21,23).
What are the key properties of ethyl 3-[[2-(2-bromoanilino)-2-oxoethyl]-ethylamino]benzoate?
ethyl 3-[[2-(2-bromoanilino)-2-oxoethyl]-ethylamino]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 ethyl 3-[[2-(2-bromoanilino)-2-oxoethyl]-ethylamino]benzoate is sourced from PubChem (CID 55916659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).