[2-(2-bromoanilino)-2-oxoethyl] 4-acetamidobenzoate

C17H15BrN2O4 — CID 2400711

IUPAC[2-(2-bromoanilino)-2-oxoethyl] 4-acetamidobenzoate
SMILESCC(=O)Nc1ccc(C(=O)OCC(=O)Nc2ccccc2Br)cc1
InChIInChI=1S/C17H15BrN2O4/c1-11(21)19-13-8-6-12(7-9-13)17(23)24-10-16(22)20-15-5-3-2-4-14(15)18/h2-9H,10H2,1H3,(H,19,21)(H,20,22)
InChIKeyDJNLBDZVQQHAQO-UHFFFAOYSA-N
MW391.22 g/mol
LogP3.20
Rot. Bonds5

About [2-(2-bromoanilino)-2-oxoethyl] 4-acetamidobenzoate

[2-(2-bromoanilino)-2-oxoethyl] 4-acetamidobenzoate (PubChem CID 2400711) has the molecular formula C17H15BrN2O4 and a molecular weight of 391.22 g/mol. Its IUPAC name is [2-(2-bromoanilino)-2-oxoethyl] 4-acetamidobenzoate.

Molecular Properties

Compound Name[2-(2-bromoanilino)-2-oxoethyl] 4-acetamidobenzoate
PubChem CID2400711
Molecular FormulaC17H15BrN2O4
Molecular Weight391.22 g/mol
Exact Mass390.02
IUPAC Name[2-(2-bromoanilino)-2-oxoethyl] 4-acetamidobenzoate
SMILESCC(=O)Nc1ccc(C(=O)OCC(=O)Nc2ccccc2Br)cc1
InChIInChI=1S/C17H15BrN2O4/c1-11(21)19-13-8-6-12(7-9-13)17(23)24-10-16(22)20-15-5-3-2-4-14(15)18/h2-9H,10H2,1H3,(H,19,21)(H,20,22)
InChIKeyDJNLBDZVQQHAQO-UHFFFAOYSA-N
XLogP3.20
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.22
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 4-(benzoylamino)benzoate
CID 12914
4-Phenylacetylamino-benzoic acid methyl ester
CID 669121
2-[(2-Fluorophenyl)amino]-2-oxoethyl 2-bromobenzoate
CID 1667614
[2-(4-Fluoroanilino)-2-oxoethyl] 2-bromobenzoate
CID 1711221
2-Bromobenzyl 4-(acetylamino)benzoate
CID 2233747
[2-(4-Morpholin-4-ylanilino)-2-oxoethyl] 4-acetamidobenzoate
CID 2371360
[2-(4-Acetylanilino)-2-oxoethyl] 2,4-difluorobenzoate
CID 2386868
[2-[2-(Cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-(dimethylamino)benzoate
CID 2391569
[2-[Methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 2431002
2-Phenylethyl 4-acetamidobenzoate
CID 2449194
[2-[Cyclohexyl(methyl)amino]-2-oxoethyl] 4-acetamidobenzoate
CID 4344299
[2-(N-cyclohexylanilino)-2-oxoethyl] 4-acetamidobenzoate
CID 7654095

Frequently Asked Questions

What is the IUPAC name of [2-(2-bromoanilino)-2-oxoethyl] 4-acetamidobenzoate?
The IUPAC name of [2-(2-bromoanilino)-2-oxoethyl] 4-acetamidobenzoate (CID 2400711) is [2-(2-bromoanilino)-2-oxoethyl] 4-acetamidobenzoate.
What is the SMILES notation for [2-(2-bromoanilino)-2-oxoethyl] 4-acetamidobenzoate?
The canonical SMILES for [2-(2-bromoanilino)-2-oxoethyl] 4-acetamidobenzoate is CC(=O)Nc1ccc(C(=O)OCC(=O)Nc2ccccc2Br)cc1.
What is the InChIKey of [2-(2-bromoanilino)-2-oxoethyl] 4-acetamidobenzoate?
The InChIKey is DJNLBDZVQQHAQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN2O4/c1-11(21)19-13-8-6-12(7-9-13)17(23)24-10-16(22)20-15-5-3-2-4-14(15)18/h2-9H,10H2,1H3,(H,19,21)(H,20,22).
What are the key properties of [2-(2-bromoanilino)-2-oxoethyl] 4-acetamidobenzoate?
[2-(2-bromoanilino)-2-oxoethyl] 4-acetamidobenzoate has a molecular weight of 391.22 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-bromoanilino)-2-oxoethyl] 4-acetamidobenzoate is sourced from PubChem (CID 2400711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).