2-(4-bromophenoxy)-N-[2-(2-nitroanilino)ethyl]acetamide

C16H16BrN3O4 — CID 9278380

IUPAC2-(4-bromophenoxy)-N-[2-(2-nitroanilino)ethyl]acetamide
SMILESO=C(COc1ccc(Br)cc1)NCCNc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H16BrN3O4/c17-12-5-7-13(8-6-12)24-11-16(21)19-10-9-18-14-3-1-2-4-15(14)20(22)23/h1-8,18H,9-11H2,(H,19,21)
InChIKeyBQKCQZADXRIWFE-UHFFFAOYSA-N
MW394.23 g/mol
LogP2.96
Rot. Bonds8

About 2-(4-bromophenoxy)-N-[2-(2-nitroanilino)ethyl]acetamide

2-(4-bromophenoxy)-N-[2-(2-nitroanilino)ethyl]acetamide (PubChem CID 9278380) has the molecular formula C16H16BrN3O4 and a molecular weight of 394.23 g/mol. Its IUPAC name is 2-(4-bromophenoxy)-N-[2-(2-nitroanilino)ethyl]acetamide.

Molecular Properties

Compound Name2-(4-bromophenoxy)-N-[2-(2-nitroanilino)ethyl]acetamide
PubChem CID9278380
Molecular FormulaC16H16BrN3O4
Molecular Weight394.23 g/mol
Exact Mass393.03
IUPAC Name2-(4-bromophenoxy)-N-[2-(2-nitroanilino)ethyl]acetamide
SMILESO=C(COc1ccc(Br)cc1)NCCNc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H16BrN3O4/c17-12-5-7-13(8-6-12)24-11-16(21)19-10-9-18-14-3-1-2-4-15(14)20(22)23/h1-8,18H,9-11H2,(H,19,21)
InChIKeyBQKCQZADXRIWFE-UHFFFAOYSA-N
XLogP2.96
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.23
LogP ≤ 52.96
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 2-(4-bromophenoxy)-N-[2-(2-nitroanilino)ethyl]acetamide 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-fluorophenoxy)-N-[2-(2-nitroanilino)ethyl]acetamide
CID 40717592
4-(4-ethoxyphenyl)-N-[2-(2-nitroanilino)ethyl]-4-oxobutanamide
CID 26420439
N-[2-(2-nitroanilino)ethyl]-3-phenylpropanamide
CID 9278055
3-amino-N-[2-(2-nitroanilino)ethyl]propanamide;hydrochloride
CID 119272735
methyl N-[2-(2-nitroanilino)ethyl]carbamate
CID 23551562
3-(2-nitroanilino)-N-(3-phenoxypropyl)propanamide
CID 51328724
2-(4-tert-butylphenoxy)-N-(2-nitrophenyl)acetamide
CID 2787302
1-(4-bromophenyl)-N-[2-(2-nitroanilino)ethyl]cyclobutane-1-carboxamide
CID 33437651
2-(4-fluorophenoxy)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]acetamide
CID 9277134
2-(2,4-dimethoxyphenyl)-N-[2-(2-nitroanilino)ethyl]acetamide
CID 9278952
2-(4-methylphenoxy)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]acetamide
CID 9012223
2-(4-bromophenoxy)-N-(3-phenoxypropyl)acetamide
CID 9245994

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenoxy)-N-[2-(2-nitroanilino)ethyl]acetamide?
The IUPAC name of 2-(4-bromophenoxy)-N-[2-(2-nitroanilino)ethyl]acetamide (CID 9278380) is 2-(4-bromophenoxy)-N-[2-(2-nitroanilino)ethyl]acetamide.
What is the SMILES notation for 2-(4-bromophenoxy)-N-[2-(2-nitroanilino)ethyl]acetamide?
The canonical SMILES for 2-(4-bromophenoxy)-N-[2-(2-nitroanilino)ethyl]acetamide is O=C(COc1ccc(Br)cc1)NCCNc1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-(4-bromophenoxy)-N-[2-(2-nitroanilino)ethyl]acetamide?
The InChIKey is BQKCQZADXRIWFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN3O4/c17-12-5-7-13(8-6-12)24-11-16(21)19-10-9-18-14-3-1-2-4-15(14)20(22)23/h1-8,18H,9-11H2,(H,19,21).
What are the key properties of 2-(4-bromophenoxy)-N-[2-(2-nitroanilino)ethyl]acetamide?
2-(4-bromophenoxy)-N-[2-(2-nitroanilino)ethyl]acetamide has a molecular weight of 394.23 g/mol, XLogP of 2.96, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenoxy)-N-[2-(2-nitroanilino)ethyl]acetamide is sourced from PubChem (CID 9278380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).