N-[2-(3,5-dibromo-4-methoxyphenyl)ethyl]octanamide

C17H25Br2NO2 — CID 10094490

IUPACN-[2-(3,5-dibromo-4-methoxyphenyl)ethyl]octanamide
SMILESCCCCCCCC(=O)NCCc1cc(Br)c(OC)c(Br)c1
InChIInChI=1S/C17H25Br2NO2/c1-3-4-5-6-7-8-16(21)20-10-9-13-11-14(18)17(22-2)15(19)12-13/h11-12H,3-10H2,1-2H3,(H,20,21)
InChIKeyAYTLEOQLDZVNDA-UHFFFAOYSA-N
MW435.20 g/mol
LogP5.24
Rot. Bonds10

About N-[2-(3,5-dibromo-4-methoxyphenyl)ethyl]octanamide

N-[2-(3,5-dibromo-4-methoxyphenyl)ethyl]octanamide (PubChem CID 10094490) has the molecular formula C17H25Br2NO2 and a molecular weight of 435.20 g/mol. Its IUPAC name is N-[2-(3,5-dibromo-4-methoxyphenyl)ethyl]octanamide.

Molecular Properties

Compound NameN-[2-(3,5-dibromo-4-methoxyphenyl)ethyl]octanamide
PubChem CID10094490
Molecular FormulaC17H25Br2NO2
Molecular Weight435.20 g/mol
Exact Mass433.03
IUPAC NameN-[2-(3,5-dibromo-4-methoxyphenyl)ethyl]octanamide
SMILESCCCCCCCC(=O)NCCc1cc(Br)c(OC)c(Br)c1
InChIInChI=1S/C17H25Br2NO2/c1-3-4-5-6-7-8-16(21)20-10-9-13-11-14(18)17(22-2)15(19)12-13/h11-12H,3-10H2,1-2H3,(H,20,21)
InChIKeyAYTLEOQLDZVNDA-UHFFFAOYSA-N
XLogP5.24
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.20
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[2-(3,5-dibromo-4-methoxyphenyl)ethyl]octanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,5-dibromo-4-methoxyphenyl)ethyl]octanamide?
The IUPAC name of N-[2-(3,5-dibromo-4-methoxyphenyl)ethyl]octanamide (CID 10094490) is N-[2-(3,5-dibromo-4-methoxyphenyl)ethyl]octanamide.
What is the SMILES notation for N-[2-(3,5-dibromo-4-methoxyphenyl)ethyl]octanamide?
The canonical SMILES for N-[2-(3,5-dibromo-4-methoxyphenyl)ethyl]octanamide is CCCCCCCC(=O)NCCc1cc(Br)c(OC)c(Br)c1.
What is the InChIKey of N-[2-(3,5-dibromo-4-methoxyphenyl)ethyl]octanamide?
The InChIKey is AYTLEOQLDZVNDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25Br2NO2/c1-3-4-5-6-7-8-16(21)20-10-9-13-11-14(18)17(22-2)15(19)12-13/h11-12H,3-10H2,1-2H3,(H,20,21).
What are the key properties of N-[2-(3,5-dibromo-4-methoxyphenyl)ethyl]octanamide?
N-[2-(3,5-dibromo-4-methoxyphenyl)ethyl]octanamide has a molecular weight of 435.20 g/mol, XLogP of 5.24, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,5-dibromo-4-methoxyphenyl)ethyl]octanamide is sourced from PubChem (CID 10094490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).