ethyl 4-[[3-(2-bromoanilino)-3-oxopropyl]amino]benzoate

C18H19BrN2O3 — CID 109042098

IUPACethyl 4-[[3-(2-bromoanilino)-3-oxopropyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NCCC(=O)Nc2ccccc2Br)cc1
InChIInChI=1S/C18H19BrN2O3/c1-2-24-18(23)13-7-9-14(10-8-13)20-12-11-17(22)21-16-6-4-3-5-15(16)19/h3-10,20H,2,11-12H2,1H3,(H,21,22)
InChIKeyZLCCWICQDYUOQX-UHFFFAOYSA-N
MW391.27 g/mol
LogP4.07
Rot. Bonds7

About ethyl 4-[[3-(2-bromoanilino)-3-oxopropyl]amino]benzoate

ethyl 4-[[3-(2-bromoanilino)-3-oxopropyl]amino]benzoate (PubChem CID 109042098) has the molecular formula C18H19BrN2O3 and a molecular weight of 391.27 g/mol. Its IUPAC name is ethyl 4-[[3-(2-bromoanilino)-3-oxopropyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[3-(2-bromoanilino)-3-oxopropyl]amino]benzoate
PubChem CID109042098
Molecular FormulaC18H19BrN2O3
Molecular Weight391.27 g/mol
Exact Mass390.06
IUPAC Nameethyl 4-[[3-(2-bromoanilino)-3-oxopropyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NCCC(=O)Nc2ccccc2Br)cc1
InChIInChI=1S/C18H19BrN2O3/c1-2-24-18(23)13-7-9-14(10-8-13)20-12-11-17(22)21-16-6-4-3-5-15(16)19/h3-10,20H,2,11-12H2,1H3,(H,21,22)
InChIKeyZLCCWICQDYUOQX-UHFFFAOYSA-N
XLogP4.07
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.27
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[3-(2-methoxyanilino)propanoylamino]benzoate
CID 109039451
ethyl 4-[[3-(2,4-dichloroanilino)-3-oxopropyl]amino]benzoate
CID 109042450
methyl 4-[[3-(2-ethylanilino)-3-oxopropyl]amino]benzoate
CID 109036138
N-(2-bromophenyl)-3-(3-methylanilino)propanamide
CID 109034300
ethyl 4-[[2-(2-ethoxyanilino)-2-oxoethyl]amino]benzoate
CID 51178437
ethyl 2-[3-(3,4-dimethylanilino)propanoylamino]benzoate
CID 109035585
3-(3-bromo-4-methylanilino)-N-(2-ethoxyphenyl)propanamide
CID 109039314
ethyl 4-(3-benzamidopropanoylamino)benzoate
CID 8885472
N-(2-bromophenyl)butanamide
CID 732405
ethyl 3-[[2-(2-bromoanilino)-2-oxoethyl]-ethylamino]benzoate
CID 55916659
methyl 2-[3-(2-bromoanilino)propanoylamino]benzoate
CID 109041303
3-(2-bromoanilino)-N-(3,4-dimethylphenyl)propanamide
CID 109035478

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3-(2-bromoanilino)-3-oxopropyl]amino]benzoate?
The IUPAC name of ethyl 4-[[3-(2-bromoanilino)-3-oxopropyl]amino]benzoate (CID 109042098) is ethyl 4-[[3-(2-bromoanilino)-3-oxopropyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[3-(2-bromoanilino)-3-oxopropyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[3-(2-bromoanilino)-3-oxopropyl]amino]benzoate is CCOC(=O)c1ccc(NCCC(=O)Nc2ccccc2Br)cc1.
What is the InChIKey of ethyl 4-[[3-(2-bromoanilino)-3-oxopropyl]amino]benzoate?
The InChIKey is ZLCCWICQDYUOQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN2O3/c1-2-24-18(23)13-7-9-14(10-8-13)20-12-11-17(22)21-16-6-4-3-5-15(16)19/h3-10,20H,2,11-12H2,1H3,(H,21,22).
What are the key properties of ethyl 4-[[3-(2-bromoanilino)-3-oxopropyl]amino]benzoate?
ethyl 4-[[3-(2-bromoanilino)-3-oxopropyl]amino]benzoate has a molecular weight of 391.27 g/mol, XLogP of 4.07, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3-(2-bromoanilino)-3-oxopropyl]amino]benzoate is sourced from PubChem (CID 109042098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).