N-[2-(4-bromophenoxy)ethyl]-N,2-dimethyl-3-nitrobenzamide

C17H17BrN2O4 — CID 112794009

IUPACN-[2-(4-bromophenoxy)ethyl]-N,2-dimethyl-3-nitrobenzamide
SMILESCc1c(C(=O)N(C)CCOc2ccc(Br)cc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C17H17BrN2O4/c1-12-15(4-3-5-16(12)20(22)23)17(21)19(2)10-11-24-14-8-6-13(18)7-9-14/h3-9H,10-11H2,1-2H3
InChIKeyVFEGDJUPXLYWQE-UHFFFAOYSA-N
MW393.24 g/mol
LogP3.82
Rot. Bonds6

About N-[2-(4-bromophenoxy)ethyl]-N,2-dimethyl-3-nitrobenzamide

N-[2-(4-bromophenoxy)ethyl]-N,2-dimethyl-3-nitrobenzamide (PubChem CID 112794009) has the molecular formula C17H17BrN2O4 and a molecular weight of 393.24 g/mol. Its IUPAC name is N-[2-(4-bromophenoxy)ethyl]-N,2-dimethyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(4-bromophenoxy)ethyl]-N,2-dimethyl-3-nitrobenzamide
PubChem CID112794009
Molecular FormulaC17H17BrN2O4
Molecular Weight393.24 g/mol
Exact Mass392.04
IUPAC NameN-[2-(4-bromophenoxy)ethyl]-N,2-dimethyl-3-nitrobenzamide
SMILESCc1c(C(=O)N(C)CCOc2ccc(Br)cc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C17H17BrN2O4/c1-12-15(4-3-5-16(12)20(22)23)17(21)19(2)10-11-24-14-8-6-13(18)7-9-14/h3-9H,10-11H2,1-2H3
InChIKeyVFEGDJUPXLYWQE-UHFFFAOYSA-N
XLogP3.82
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.24
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[2-(4-bromophenoxy)ethyl]-N,2-dimethyl-3-nitrobenzamide 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-bromoethyl)-N,2-dimethyl-3-nitrobenzamide
CID 80659716
N-[(4-ethoxyphenyl)methyl]-N,2-dimethyl-3-nitrobenzamide
CID 27822984
4-[methyl-(2-methyl-3-nitrobenzoyl)amino]butanoic acid
CID 43235387
4,5-dimethoxy-N-methyl-N-[2-(4-methylphenoxy)ethyl]-2-nitrobenzamide
CID 31641398
N-[2-(4-bromophenoxy)ethyl]-N-methyl-5-nitrofuran-2-carboxamide
CID 112793958
N-[2-(4-chlorophenoxy)ethyl]-N,2,3-trimethylbenzamide
CID 112792732
N-[2-(4-bromophenoxy)ethyl]-N-methyl-2-(4-nitrophenoxy)acetamide
CID 27811305
N-[2-(4-bromophenoxy)ethyl]-2,4-dimethoxy-N-methylbenzamide
CID 112793987
N-[(2,4-dimethoxyphenyl)methyl]-N,2-dimethyl-3-nitrobenzamide
CID 18111743
N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N,2-dimethyl-3-nitrobenzamide
CID 19458385
5-bromo-2-hydroxy-N-methyl-N-[2-(4-methylphenoxy)ethyl]benzamide
CID 35979056
N-[2-(4-bromophenoxy)ethyl]-N-methylpyridine-2-carboxamide
CID 112793960

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromophenoxy)ethyl]-N,2-dimethyl-3-nitrobenzamide?
The IUPAC name of N-[2-(4-bromophenoxy)ethyl]-N,2-dimethyl-3-nitrobenzamide (CID 112794009) is N-[2-(4-bromophenoxy)ethyl]-N,2-dimethyl-3-nitrobenzamide.
What is the SMILES notation for N-[2-(4-bromophenoxy)ethyl]-N,2-dimethyl-3-nitrobenzamide?
The canonical SMILES for N-[2-(4-bromophenoxy)ethyl]-N,2-dimethyl-3-nitrobenzamide is Cc1c(C(=O)N(C)CCOc2ccc(Br)cc2)cccc1[N+](=O)[O-].
What is the InChIKey of N-[2-(4-bromophenoxy)ethyl]-N,2-dimethyl-3-nitrobenzamide?
The InChIKey is VFEGDJUPXLYWQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O4/c1-12-15(4-3-5-16(12)20(22)23)17(21)19(2)10-11-24-14-8-6-13(18)7-9-14/h3-9H,10-11H2,1-2H3.
What are the key properties of N-[2-(4-bromophenoxy)ethyl]-N,2-dimethyl-3-nitrobenzamide?
N-[2-(4-bromophenoxy)ethyl]-N,2-dimethyl-3-nitrobenzamide has a molecular weight of 393.24 g/mol, XLogP of 3.82, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromophenoxy)ethyl]-N,2-dimethyl-3-nitrobenzamide is sourced from PubChem (CID 112794009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).