3-bromo-4-hexoxy-N-(2-methoxy-4-nitrophenyl)benzamide

C20H23BrN2O5 — CID 54781642

IUPAC3-bromo-4-hexoxy-N-(2-methoxy-4-nitrophenyl)benzamide
SMILESCCCCCCOc1ccc(C(=O)Nc2ccc([N+](=O)[O-])cc2OC)cc1Br
InChIInChI=1S/C20H23BrN2O5/c1-3-4-5-6-11-28-18-10-7-14(12-16(18)21)20(24)22-17-9-8-15(23(25)26)13-19(17)27-2/h7-10,12-13H,3-6,11H2,1-2H3,(H,22,24)
InChIKeyUDMBVNLKUTVCNY-UHFFFAOYSA-N
MW451.32 g/mol
LogP5.58
Rot. Bonds10

About 3-bromo-4-hexoxy-N-(2-methoxy-4-nitrophenyl)benzamide

3-bromo-4-hexoxy-N-(2-methoxy-4-nitrophenyl)benzamide (PubChem CID 54781642) has the molecular formula C20H23BrN2O5 and a molecular weight of 451.32 g/mol. Its IUPAC name is 3-bromo-4-hexoxy-N-(2-methoxy-4-nitrophenyl)benzamide.

Molecular Properties

Compound Name3-bromo-4-hexoxy-N-(2-methoxy-4-nitrophenyl)benzamide
PubChem CID54781642
Molecular FormulaC20H23BrN2O5
Molecular Weight451.32 g/mol
Exact Mass450.08
IUPAC Name3-bromo-4-hexoxy-N-(2-methoxy-4-nitrophenyl)benzamide
SMILESCCCCCCOc1ccc(C(=O)Nc2ccc([N+](=O)[O-])cc2OC)cc1Br
InChIInChI=1S/C20H23BrN2O5/c1-3-4-5-6-11-28-18-10-7-14(12-16(18)21)20(24)22-17-9-8-15(23(25)26)13-19(17)27-2/h7-10,12-13H,3-6,11H2,1-2H3,(H,22,24)
InChIKeyUDMBVNLKUTVCNY-UHFFFAOYSA-N
XLogP5.58
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.32
LogP ≤ 55.58
H-Bond Donors ≤ 51
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-hexoxy-N-(2-methoxy-4-nitrophenyl)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-hexoxy-N-(2-methoxy-4-nitrophenyl)benzamide
CID 19170787
3-bromo-4-butoxy-N-(2-fluoro-5-nitrophenyl)benzamide
CID 4955751
3-bromo-4-butoxy-N-[(2-methoxy-5-nitrophenyl)carbamothioyl]benzamide
CID 4956014
4-butoxy-3-methoxy-N-(2-methoxy-5-nitrophenyl)benzamide
CID 2213710
3-chloro-4-methoxy-N-(2-methoxy-4-nitrophenyl)benzamide
CID 2915297
4-bromo-N-(2-methoxy-4-nitrophenyl)benzamide
CID 5234028
3-bromo-N-(2,4-dichlorophenyl)-4-hexoxybenzamide
CID 4959418
3-bromo-4-hexoxy-N-(2,4,5-trichlorophenyl)benzamide
CID 4959487
N-(2-methoxy-4-nitrophenyl)octadecanamide
CID 108745127
N-(2-methoxy-4-nitrophenyl)undecanamide
CID 4164516
1-N,3-N-bis(2-methoxy-4-nitrophenyl)benzene-1,3-dicarboxamide
CID 4588723
4-butoxy-N-[(2-methoxy-4-nitrophenyl)carbamothioyl]benzamide
CID 2899922

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-hexoxy-N-(2-methoxy-4-nitrophenyl)benzamide?
The IUPAC name of 3-bromo-4-hexoxy-N-(2-methoxy-4-nitrophenyl)benzamide (CID 54781642) is 3-bromo-4-hexoxy-N-(2-methoxy-4-nitrophenyl)benzamide.
What is the SMILES notation for 3-bromo-4-hexoxy-N-(2-methoxy-4-nitrophenyl)benzamide?
The canonical SMILES for 3-bromo-4-hexoxy-N-(2-methoxy-4-nitrophenyl)benzamide is CCCCCCOc1ccc(C(=O)Nc2ccc([N+](=O)[O-])cc2OC)cc1Br.
What is the InChIKey of 3-bromo-4-hexoxy-N-(2-methoxy-4-nitrophenyl)benzamide?
The InChIKey is UDMBVNLKUTVCNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN2O5/c1-3-4-5-6-11-28-18-10-7-14(12-16(18)21)20(24)22-17-9-8-15(23(25)26)13-19(17)27-2/h7-10,12-13H,3-6,11H2,1-2H3,(H,22,24).
What are the key properties of 3-bromo-4-hexoxy-N-(2-methoxy-4-nitrophenyl)benzamide?
3-bromo-4-hexoxy-N-(2-methoxy-4-nitrophenyl)benzamide has a molecular weight of 451.32 g/mol, XLogP of 5.58, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-hexoxy-N-(2-methoxy-4-nitrophenyl)benzamide is sourced from PubChem (CID 54781642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).