N-[2-(4-bromophenoxy)ethyl]-N-methyl-2-(4-nitrophenoxy)acetamide

C17H17BrN2O5 — CID 27811305

IUPACN-[2-(4-bromophenoxy)ethyl]-N-methyl-2-(4-nitrophenoxy)acetamide
SMILESCN(CCOc1ccc(Br)cc1)C(=O)COc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H17BrN2O5/c1-19(10-11-24-15-6-2-13(18)3-7-15)17(21)12-25-16-8-4-14(5-9-16)20(22)23/h2-9H,10-12H2,1H3
InChIKeyKGJANVOVYBJRSW-UHFFFAOYSA-N
MW409.24 g/mol
LogP3.27
Rot. Bonds8

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

N-[2-(4-bromophenoxy)ethyl]-N-methyl-2-(4-nitrophenoxy)acetamide (PubChem CID 27811305) has the molecular formula C17H17BrN2O5 and a molecular weight of 409.24 g/mol. Its IUPAC name is N-[2-(4-bromophenoxy)ethyl]-N-methyl-2-(4-nitrophenoxy)acetamide.

Molecular Properties

Compound NameN-[2-(4-bromophenoxy)ethyl]-N-methyl-2-(4-nitrophenoxy)acetamide
PubChem CID27811305
Molecular FormulaC17H17BrN2O5
Molecular Weight409.24 g/mol
Exact Mass408.03
IUPAC NameN-[2-(4-bromophenoxy)ethyl]-N-methyl-2-(4-nitrophenoxy)acetamide
SMILESCN(CCOc1ccc(Br)cc1)C(=O)COc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H17BrN2O5/c1-19(10-11-24-15-6-2-13(18)3-7-15)17(21)12-25-16-8-4-14(5-9-16)20(22)23/h2-9H,10-12H2,1H3
InChIKeyKGJANVOVYBJRSW-UHFFFAOYSA-N
XLogP3.27
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.24
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-bromophenoxy)ethyl]-N-methylbutanamide
CID 60629006
N-[2-(4-bromophenoxy)ethyl]-N-methyl-5-nitrofuran-2-carboxamide
CID 112793958
N-[2-(4-bromophenoxy)ethyl]-N-methyl-2-[4-(tetrazol-1-yl)phenoxy]acetamide
CID 46612021
N-butan-2-yl-N-methyl-2-(4-nitrophenoxy)acetamide
CID 75872502
N-[(4-bromophenyl)methyl]-N-methyl-2-(3-nitrophenoxy)acetamide
CID 30381222
N-(1-hydroxypropan-2-yl)-N-methyl-2-(4-nitrophenoxy)acetamide
CID 112704729
N-[2-(3,5-dimethylphenoxy)ethyl]-N-methyl-2-(4-nitrophenyl)acetamide
CID 46637977
N-[2-(4-bromophenoxy)ethyl]-N,2-dimethyl-3-nitrobenzamide
CID 112794009
N-ethyl-N-(2-hydroxyethyl)-2-(4-nitrophenoxy)acetamide
CID 60655198
2-methyl-2-[methyl-[2-(4-nitrophenoxy)acetyl]amino]propanoic acid
CID 62817383
3-(4-nitrophenoxy)propanoate
CID 6993075
N-cyclopropyl-2-[methyl-[2-(4-nitrophenoxy)acetyl]amino]acetamide
CID 27015551

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromophenoxy)ethyl]-N-methyl-2-(4-nitrophenoxy)acetamide?
The IUPAC name of N-[2-(4-bromophenoxy)ethyl]-N-methyl-2-(4-nitrophenoxy)acetamide (CID 27811305) is N-[2-(4-bromophenoxy)ethyl]-N-methyl-2-(4-nitrophenoxy)acetamide.
What is the SMILES notation for N-[2-(4-bromophenoxy)ethyl]-N-methyl-2-(4-nitrophenoxy)acetamide?
The canonical SMILES for N-[2-(4-bromophenoxy)ethyl]-N-methyl-2-(4-nitrophenoxy)acetamide is CN(CCOc1ccc(Br)cc1)C(=O)COc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[2-(4-bromophenoxy)ethyl]-N-methyl-2-(4-nitrophenoxy)acetamide?
The InChIKey is KGJANVOVYBJRSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O5/c1-19(10-11-24-15-6-2-13(18)3-7-15)17(21)12-25-16-8-4-14(5-9-16)20(22)23/h2-9H,10-12H2,1H3.
What are the key properties of N-[2-(4-bromophenoxy)ethyl]-N-methyl-2-(4-nitrophenoxy)acetamide?
N-[2-(4-bromophenoxy)ethyl]-N-methyl-2-(4-nitrophenoxy)acetamide has a molecular weight of 409.24 g/mol, XLogP of 3.27, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromophenoxy)ethyl]-N-methyl-2-(4-nitrophenoxy)acetamide is sourced from PubChem (CID 27811305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).