2-[[2-(2-benzoyl-4-nitroanilino)acetyl]amino]acetamide;hydrate;hydrobromide

C17H19BrN4O6 — CID 21153636

IUPAC2-[[2-(2-benzoyl-4-nitroanilino)acetyl]amino]acetamide;hydrate;hydrobromide
SMILESBr.NC(=O)CNC(=O)CNc1ccc([N+](=O)[O-])cc1C(=O)c1ccccc1.O
InChIInChI=1S/C17H16N4O5.BrH.H2O/c18-15(22)9-20-16(23)10-19-14-7-6-12(21(25)26)8-13(14)17(24)11-4-2-1-3-5-11;;/h1-8,19H,9-10H2,(H2,18,22)(H,20,23);1H;1H2
InChIKeySTDAUIZTRMJXRQ-UHFFFAOYSA-N
MW455.27 g/mol
LogP0.59
Rot. Bonds8

About 2-[[2-(2-benzoyl-4-nitroanilino)acetyl]amino]acetamide;hydrate;hydrobromide

2-[[2-(2-benzoyl-4-nitroanilino)acetyl]amino]acetamide;hydrate;hydrobromide (PubChem CID 21153636) has the molecular formula C17H19BrN4O6 and a molecular weight of 455.27 g/mol. Its IUPAC name is 2-[[2-(2-benzoyl-4-nitroanilino)acetyl]amino]acetamide;hydrate;hydrobromide.

Molecular Properties

Compound Name2-[[2-(2-benzoyl-4-nitroanilino)acetyl]amino]acetamide;hydrate;hydrobromide
PubChem CID21153636
Molecular FormulaC17H19BrN4O6
Molecular Weight455.27 g/mol
Exact Mass454.05
IUPAC Name2-[[2-(2-benzoyl-4-nitroanilino)acetyl]amino]acetamide;hydrate;hydrobromide
SMILESBr.NC(=O)CNC(=O)CNc1ccc([N+](=O)[O-])cc1C(=O)c1ccccc1.O
InChIInChI=1S/C17H16N4O5.BrH.H2O/c18-15(22)9-20-16(23)10-19-14-7-6-12(21(25)26)8-13(14)17(24)11-4-2-1-3-5-11;;/h1-8,19H,9-10H2,(H2,18,22)(H,20,23);1H;1H2
InChIKeySTDAUIZTRMJXRQ-UHFFFAOYSA-N
XLogP0.59
TPSA175.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.27
LogP ≤ 50.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[[2-(2-benzoyl-4-nitroanilino)acetyl]amino]acetamide;hydrate;hydrobromide 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

N-(2-benzoyl-4-nitrophenyl)-2,2-dichloroacetamide
CID 154108561
2-[[2-(2-methyl-4-nitroanilino)acetyl]amino]acetic acid
CID 43465699
N-(2-benzoyl-4-nitrophenyl)-2,2-diphenylacetamide
CID 11026488
[2-(cyclohexylamino)-5-nitrophenyl]-phenylmethanone
CID 624667
N-(2-benzoylphenyl)-2-(4-nitroanilino)acetamide
CID 9082146
2-[4-nitro-2-(trifluoromethyl)anilino]acetamide
CID 54935573
N-(2-benzoyl-4-nitrophenyl)-2-bromo-N-carbamoylacetamide
CID 71396931
N-(2-benzoyl-4-chlorophenyl)-2-chloro-5-nitrobenzamide
CID 1354566
2-(2-benzoyl-4-chloroanilino)acetate
CID 4162627
2-(4-benzoylanilino)-5-nitrobenzoic acid
CID 18358190
methyl 2-(2-benzoyl-4-nitrophenyl)acetate
CID 58437932
N'-(2-anilinoacetyl)-2-(methylamino)-5-nitrobenzohydrazide
CID 154759918

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-benzoyl-4-nitroanilino)acetyl]amino]acetamide;hydrate;hydrobromide?
The IUPAC name of 2-[[2-(2-benzoyl-4-nitroanilino)acetyl]amino]acetamide;hydrate;hydrobromide (CID 21153636) is 2-[[2-(2-benzoyl-4-nitroanilino)acetyl]amino]acetamide;hydrate;hydrobromide.
What is the SMILES notation for 2-[[2-(2-benzoyl-4-nitroanilino)acetyl]amino]acetamide;hydrate;hydrobromide?
The canonical SMILES for 2-[[2-(2-benzoyl-4-nitroanilino)acetyl]amino]acetamide;hydrate;hydrobromide is Br.NC(=O)CNC(=O)CNc1ccc([N+](=O)[O-])cc1C(=O)c1ccccc1.O.
What is the InChIKey of 2-[[2-(2-benzoyl-4-nitroanilino)acetyl]amino]acetamide;hydrate;hydrobromide?
The InChIKey is STDAUIZTRMJXRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O5.BrH.H2O/c18-15(22)9-20-16(23)10-19-14-7-6-12(21(25)26)8-13(14)17(24)11-4-2-1-3-5-11;;/h1-8,19H,9-10H2,(H2,18,22)(H,20,23);1H;1H2.
What are the key properties of 2-[[2-(2-benzoyl-4-nitroanilino)acetyl]amino]acetamide;hydrate;hydrobromide?
2-[[2-(2-benzoyl-4-nitroanilino)acetyl]amino]acetamide;hydrate;hydrobromide has a molecular weight of 455.27 g/mol, XLogP of 0.59, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-benzoyl-4-nitroanilino)acetyl]amino]acetamide;hydrate;hydrobromide is sourced from PubChem (CID 21153636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).