3-bromo-4-methoxy-N-[2-(4-nitroanilino)ethyl]benzamide

C16H16BrN3O4 — CID 9317011

IUPAC3-bromo-4-methoxy-N-[2-(4-nitroanilino)ethyl]benzamide
SMILESCOc1ccc(C(=O)NCCNc2ccc([N+](=O)[O-])cc2)cc1Br
InChIInChI=1S/C16H16BrN3O4/c1-24-15-7-2-11(10-14(15)17)16(21)19-9-8-18-12-3-5-13(6-4-12)20(22)23/h2-7,10,18H,8-9H2,1H3,(H,19,21)
InChIKeyVJINCMMMDGJITG-UHFFFAOYSA-N
MW394.23 g/mol
LogP3.21
Rot. Bonds7

About 3-bromo-4-methoxy-N-[2-(4-nitroanilino)ethyl]benzamide

3-bromo-4-methoxy-N-[2-(4-nitroanilino)ethyl]benzamide (PubChem CID 9317011) has the molecular formula C16H16BrN3O4 and a molecular weight of 394.23 g/mol. Its IUPAC name is 3-bromo-4-methoxy-N-[2-(4-nitroanilino)ethyl]benzamide.

Molecular Properties

Compound Name3-bromo-4-methoxy-N-[2-(4-nitroanilino)ethyl]benzamide
PubChem CID9317011
Molecular FormulaC16H16BrN3O4
Molecular Weight394.23 g/mol
Exact Mass393.03
IUPAC Name3-bromo-4-methoxy-N-[2-(4-nitroanilino)ethyl]benzamide
SMILESCOc1ccc(C(=O)NCCNc2ccc([N+](=O)[O-])cc2)cc1Br
InChIInChI=1S/C16H16BrN3O4/c1-24-15-7-2-11(10-14(15)17)16(21)19-9-8-18-12-3-5-13(6-4-12)20(22)23/h2-7,10,18H,8-9H2,1H3,(H,19,21)
InChIKeyVJINCMMMDGJITG-UHFFFAOYSA-N
XLogP3.21
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.23
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-bromo-4-methoxy-N-[2-(4-nitroanilino)ethyl]benzamide 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

4-ethoxy-3-methoxy-N-[2-(4-nitroanilino)ethyl]benzamide
CID 9308893
3-methoxy-4-(2-methylpropoxy)-N-[2-(4-nitroanilino)ethyl]benzamide
CID 9308635
3-bromo-N-[2-[(3-bromo-4-methoxybenzoyl)amino]ethyl]-4-methoxybenzamide
CID 5120217
3,5-dimethyl-N-[2-(4-nitroanilino)ethyl]benzamide
CID 9308454
3-methoxy-N-[3-(4-nitroanilino)propyl]benzamide
CID 585373
N-(3-bromo-4-methoxyphenyl)-3,5-dinitrobenzamide
CID 3548718
3-methoxy-N-[6-(4-nitroanilino)hexyl]benzamide
CID 42704469
3-bromo-N-(3-bromopropyl)-4-methoxybenzamide
CID 61033584
3-bromo-4-methoxy-N-[4-(propylcarbamoyl)phenyl]benzamide
CID 17218741
3-bromo-4-methoxy-N'-(3-nitrobenzoyl)benzohydrazide
CID 4654337
N-[(Z)-1-(3-bromo-4-methoxyphenyl)ethylideneamino]-4-nitrobenzamide
CID 9014955
2-(2-bromo-4-fluorophenoxy)-N-[2-(4-nitroanilino)ethyl]acetamide
CID 8807870

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methoxy-N-[2-(4-nitroanilino)ethyl]benzamide?
The IUPAC name of 3-bromo-4-methoxy-N-[2-(4-nitroanilino)ethyl]benzamide (CID 9317011) is 3-bromo-4-methoxy-N-[2-(4-nitroanilino)ethyl]benzamide.
What is the SMILES notation for 3-bromo-4-methoxy-N-[2-(4-nitroanilino)ethyl]benzamide?
The canonical SMILES for 3-bromo-4-methoxy-N-[2-(4-nitroanilino)ethyl]benzamide is COc1ccc(C(=O)NCCNc2ccc([N+](=O)[O-])cc2)cc1Br.
What is the InChIKey of 3-bromo-4-methoxy-N-[2-(4-nitroanilino)ethyl]benzamide?
The InChIKey is VJINCMMMDGJITG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN3O4/c1-24-15-7-2-11(10-14(15)17)16(21)19-9-8-18-12-3-5-13(6-4-12)20(22)23/h2-7,10,18H,8-9H2,1H3,(H,19,21).
What are the key properties of 3-bromo-4-methoxy-N-[2-(4-nitroanilino)ethyl]benzamide?
3-bromo-4-methoxy-N-[2-(4-nitroanilino)ethyl]benzamide has a molecular weight of 394.23 g/mol, XLogP of 3.21, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methoxy-N-[2-(4-nitroanilino)ethyl]benzamide is sourced from PubChem (CID 9317011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).