[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 3-benzamidobutanoate

C19H18BrN3O6 — CID 46819835

IUPAC[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 3-benzamidobutanoate
SMILESCC(CC(=O)OCC(=O)Nc1ccc([N+](=O)[O-])cc1Br)NC(=O)c1ccccc1
InChIInChI=1S/C19H18BrN3O6/c1-12(21-19(26)13-5-3-2-4-6-13)9-18(25)29-11-17(24)22-16-8-7-14(23(27)28)10-15(16)20/h2-8,10,12H,9,11H2,1H3,(H,21,26)(H,22,24)
InChIKeyBNWSEKIHWMAVIB-UHFFFAOYSA-N
MW464.27 g/mol
LogP3.05
Rot. Bonds8

About [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 3-benzamidobutanoate

[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 3-benzamidobutanoate (PubChem CID 46819835) has the molecular formula C19H18BrN3O6 and a molecular weight of 464.27 g/mol. Its IUPAC name is [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 3-benzamidobutanoate.

Molecular Properties

Compound Name[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 3-benzamidobutanoate
PubChem CID46819835
Molecular FormulaC19H18BrN3O6
Molecular Weight464.27 g/mol
Exact Mass463.04
IUPAC Name[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 3-benzamidobutanoate
SMILESCC(CC(=O)OCC(=O)Nc1ccc([N+](=O)[O-])cc1Br)NC(=O)c1ccccc1
InChIInChI=1S/C19H18BrN3O6/c1-12(21-19(26)13-5-3-2-4-6-13)9-18(25)29-11-17(24)22-16-8-7-14(23(27)28)10-15(16)20/h2-8,10,12H,9,11H2,1H3,(H,21,26)(H,22,24)
InChIKeyBNWSEKIHWMAVIB-UHFFFAOYSA-N
XLogP3.05
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.27
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 3-benzamidobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] (2S)-2-benzamidopropanoate
CID 7571856
[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 42962937
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-benzamido-3-methylbutanoate
CID 55315691
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-benzamidobutanoate
CID 55379961
[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 4-amino-2-[(4-chlorobenzoyl)amino]-4-oxobutanoate
CID 3510215
3-amino-N-(2-bromo-4-nitrophenyl)butanamide
CID 60841229
[2-(2-chloro-5-nitroanilino)-2-oxoethyl] (3S)-3-benzamido-3-phenylpropanoate
CID 2607511
N-(2-bromo-4-nitrophenyl)-3-methylbutanamide
CID 4604816
[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-(2-fluorophenoxy)acetate
CID 23790997
[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-(1-methylidene-3-oxoisoindol-2-yl)acetate
CID 42040954
N-[4-(3-nitroanilino)-4-oxobutan-2-yl]benzamide
CID 51194826
[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 4139520

Frequently Asked Questions

What is the IUPAC name of [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 3-benzamidobutanoate?
The IUPAC name of [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 3-benzamidobutanoate (CID 46819835) is [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 3-benzamidobutanoate.
What is the SMILES notation for [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 3-benzamidobutanoate?
The canonical SMILES for [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 3-benzamidobutanoate is CC(CC(=O)OCC(=O)Nc1ccc([N+](=O)[O-])cc1Br)NC(=O)c1ccccc1.
What is the InChIKey of [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 3-benzamidobutanoate?
The InChIKey is BNWSEKIHWMAVIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN3O6/c1-12(21-19(26)13-5-3-2-4-6-13)9-18(25)29-11-17(24)22-16-8-7-14(23(27)28)10-15(16)20/h2-8,10,12H,9,11H2,1H3,(H,21,26)(H,22,24).
What are the key properties of [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 3-benzamidobutanoate?
[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 3-benzamidobutanoate has a molecular weight of 464.27 g/mol, XLogP of 3.05, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 3-benzamidobutanoate is sourced from PubChem (CID 46819835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).