N-[3-[2-(4-bromo-2-nitroanilino)ethoxy]phenyl]acetamide

C16H16BrN3O4 — CID 133286453

IUPACN-[3-[2-(4-bromo-2-nitroanilino)ethoxy]phenyl]acetamide
SMILESCC(=O)Nc1cccc(OCCNc2ccc(Br)cc2[N+](=O)[O-])c1
InChIInChI=1S/C16H16BrN3O4/c1-11(21)19-13-3-2-4-14(10-13)24-8-7-18-15-6-5-12(17)9-16(15)20(22)23/h2-6,9-10,18H,7-8H2,1H3,(H,19,21)
InChIKeyBAHWQAQLCBNWLS-UHFFFAOYSA-N
MW394.23 g/mol
LogP3.81
Rot. Bonds7

About N-[3-[2-(4-bromo-2-nitroanilino)ethoxy]phenyl]acetamide

N-[3-[2-(4-bromo-2-nitroanilino)ethoxy]phenyl]acetamide (PubChem CID 133286453) has the molecular formula C16H16BrN3O4 and a molecular weight of 394.23 g/mol. Its IUPAC name is N-[3-[2-(4-bromo-2-nitroanilino)ethoxy]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[2-(4-bromo-2-nitroanilino)ethoxy]phenyl]acetamide
PubChem CID133286453
Molecular FormulaC16H16BrN3O4
Molecular Weight394.23 g/mol
Exact Mass393.03
IUPAC NameN-[3-[2-(4-bromo-2-nitroanilino)ethoxy]phenyl]acetamide
SMILESCC(=O)Nc1cccc(OCCNc2ccc(Br)cc2[N+](=O)[O-])c1
InChIInChI=1S/C16H16BrN3O4/c1-11(21)19-13-3-2-4-14(10-13)24-8-7-18-15-6-5-12(17)9-16(15)20(22)23/h2-6,9-10,18H,7-8H2,1H3,(H,19,21)
InChIKeyBAHWQAQLCBNWLS-UHFFFAOYSA-N
XLogP3.81
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 ≤ 53.81
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'}

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Related Compounds

2-(3-acetamidophenoxy)-N-(4-ethoxy-2-nitrophenyl)acetamide
CID 18870056
2-[2-(4-bromo-2-nitroanilino)ethoxy]ethanol
CID 60646233
1-[4-[2-(4-methoxyphenoxy)ethylamino]-3-nitrophenyl]ethanone
CID 26437143
ethane;methyl 3-(4-bromo-2-nitroanilino)propanoate
CID 142039549
3-(3-bromophenoxy)-N-(4-methyl-3-nitrophenyl)propanamide
CID 26576342
2-[2-[3-(5-bromo-2-nitroanilino)phenoxy]ethoxy]ethylcarbamic acid
CID 154976744
tert-butyl N-[2-(4-bromo-2-nitroanilino)ethyl]carbamate
CID 67293348
N-[3-[2-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]ethoxy]phenyl]acetamide
CID 110966880
N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-bromo-2-nitroaniline
CID 135259095
5-bromo-4-fluoro-2-nitro-N-(2-phenoxyethyl)aniline
CID 116737071
2-[4-(2-methoxyethoxy)-2-nitroanilino]ethanol
CID 19851150
N-[2-(3-acetamidophenoxy)ethyl]-3-aminopropanamide;hydrochloride
CID 119319260

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(4-bromo-2-nitroanilino)ethoxy]phenyl]acetamide?
The IUPAC name of N-[3-[2-(4-bromo-2-nitroanilino)ethoxy]phenyl]acetamide (CID 133286453) is N-[3-[2-(4-bromo-2-nitroanilino)ethoxy]phenyl]acetamide.
What is the SMILES notation for N-[3-[2-(4-bromo-2-nitroanilino)ethoxy]phenyl]acetamide?
The canonical SMILES for N-[3-[2-(4-bromo-2-nitroanilino)ethoxy]phenyl]acetamide is CC(=O)Nc1cccc(OCCNc2ccc(Br)cc2[N+](=O)[O-])c1.
What is the InChIKey of N-[3-[2-(4-bromo-2-nitroanilino)ethoxy]phenyl]acetamide?
The InChIKey is BAHWQAQLCBNWLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN3O4/c1-11(21)19-13-3-2-4-14(10-13)24-8-7-18-15-6-5-12(17)9-16(15)20(22)23/h2-6,9-10,18H,7-8H2,1H3,(H,19,21).
What are the key properties of N-[3-[2-(4-bromo-2-nitroanilino)ethoxy]phenyl]acetamide?
N-[3-[2-(4-bromo-2-nitroanilino)ethoxy]phenyl]acetamide has a molecular weight of 394.23 g/mol, XLogP of 3.81, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(4-bromo-2-nitroanilino)ethoxy]phenyl]acetamide is sourced from PubChem (CID 133286453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).