3-[2-(3-bromophenyl)ethoxy]-N-cyclohexyl-N-(2,2-dimethoxyethyl)propanamide

C21H32BrNO4 — CID 59290480

IUPAC3-[2-(3-bromophenyl)ethoxy]-N-cyclohexyl-N-(2,2-dimethoxyethyl)propanamide
SMILESCOC(CN(C(=O)CCOCCc1cccc(Br)c1)C1CCCCC1)OC
InChIInChI=1S/C21H32BrNO4/c1-25-21(26-2)16-23(19-9-4-3-5-10-19)20(24)12-14-27-13-11-17-7-6-8-18(22)15-17/h6-8,15,19,21H,3-5,9-14,16H2,1-2H3
InChIKeySTXMNGXKTIWOPU-UHFFFAOYSA-N
MW442.39 g/mol
LogP4.18
Rot. Bonds11

About 3-[2-(3-bromophenyl)ethoxy]-N-cyclohexyl-N-(2,2-dimethoxyethyl)propanamide

3-[2-(3-bromophenyl)ethoxy]-N-cyclohexyl-N-(2,2-dimethoxyethyl)propanamide (PubChem CID 59290480) has the molecular formula C21H32BrNO4 and a molecular weight of 442.39 g/mol. Its IUPAC name is 3-[2-(3-bromophenyl)ethoxy]-N-cyclohexyl-N-(2,2-dimethoxyethyl)propanamide.

Molecular Properties

Compound Name3-[2-(3-bromophenyl)ethoxy]-N-cyclohexyl-N-(2,2-dimethoxyethyl)propanamide
PubChem CID59290480
Molecular FormulaC21H32BrNO4
Molecular Weight442.39 g/mol
Exact Mass441.15
IUPAC Name3-[2-(3-bromophenyl)ethoxy]-N-cyclohexyl-N-(2,2-dimethoxyethyl)propanamide
SMILESCOC(CN(C(=O)CCOCCc1cccc(Br)c1)C1CCCCC1)OC
InChIInChI=1S/C21H32BrNO4/c1-25-21(26-2)16-23(19-9-4-3-5-10-19)20(24)12-14-27-13-11-17-7-6-8-18(22)15-17/h6-8,15,19,21H,3-5,9-14,16H2,1-2H3
InChIKeySTXMNGXKTIWOPU-UHFFFAOYSA-N
XLogP4.18
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.39
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 3-[2-(3-bromophenyl)ethoxy]-N-cyclohexyl-N-(2,2-dimethoxyethyl)propanamide 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 3-[2-(3-bromophenyl)ethoxy]-N-cyclohexyl-N-(2,2-dimethoxyethyl)propanamide?
The IUPAC name of 3-[2-(3-bromophenyl)ethoxy]-N-cyclohexyl-N-(2,2-dimethoxyethyl)propanamide (CID 59290480) is 3-[2-(3-bromophenyl)ethoxy]-N-cyclohexyl-N-(2,2-dimethoxyethyl)propanamide.
What is the SMILES notation for 3-[2-(3-bromophenyl)ethoxy]-N-cyclohexyl-N-(2,2-dimethoxyethyl)propanamide?
The canonical SMILES for 3-[2-(3-bromophenyl)ethoxy]-N-cyclohexyl-N-(2,2-dimethoxyethyl)propanamide is COC(CN(C(=O)CCOCCc1cccc(Br)c1)C1CCCCC1)OC.
What is the InChIKey of 3-[2-(3-bromophenyl)ethoxy]-N-cyclohexyl-N-(2,2-dimethoxyethyl)propanamide?
The InChIKey is STXMNGXKTIWOPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32BrNO4/c1-25-21(26-2)16-23(19-9-4-3-5-10-19)20(24)12-14-27-13-11-17-7-6-8-18(22)15-17/h6-8,15,19,21H,3-5,9-14,16H2,1-2H3.
What are the key properties of 3-[2-(3-bromophenyl)ethoxy]-N-cyclohexyl-N-(2,2-dimethoxyethyl)propanamide?
3-[2-(3-bromophenyl)ethoxy]-N-cyclohexyl-N-(2,2-dimethoxyethyl)propanamide has a molecular weight of 442.39 g/mol, XLogP of 4.18, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-bromophenyl)ethoxy]-N-cyclohexyl-N-(2,2-dimethoxyethyl)propanamide is sourced from PubChem (CID 59290480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).