2-[5-chloro-4-[[(3,5-dimethyl-1-adamantyl)amino]methyl]-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide

C30H39ClN2O3 — CID 66531987

About 2-[5-chloro-4-[[(3,5-dimethyl-1-adamantyl)amino]methyl]-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide

2-[5-chloro-4-[[(3,5-dimethyl-1-adamantyl)amino]methyl]-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide (PubChem CID 66531987) has the molecular formula C30H39ClN2O3 and a molecular weight of 511.11 g/mol. Its IUPAC name is 2-[5-chloro-4-[[(3,5-dimethyl-1-adamantyl)amino]methyl]-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[5-chloro-4-[[(3,5-dimethyl-1-adamantyl)amino]methyl]-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
• PubChem CID: 66531987
• Molecular Formula: C30H39ClN2O3
• Molecular Weight: 511.11 g/mol
• Exact Mass: 510.26
• IUPAC Name: 2-[5-chloro-4-[[(3,5-dimethyl-1-adamantyl)amino]methyl]-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
• SMILES: CCOc1cc(CNC23CC4CC(C)(CC(C)(C4)C2)C3)c(Cl)cc1OCC(=O)Nc1ccc(C)cc1
• InChI: InChI=1S/C30H39ClN2O3/c1-5-35-25-10-22(15-32-30-14-21-12-28(3,18-30)17-29(4,13-21)19-30)24(31)11-26(25)36-16-27(34)33-23-8-6-20(2)7-9-23/h6-11,21,32H,5,12-19H2,1-4H3,(H,33,34)
• InChIKey: ZHHNAXONDJDRHX-UHFFFAOYSA-N
• XLogP: 6.90
• TPSA: 59.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.11
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-4-[[(3,5-dimethyl-1-adamantyl)amino]methyl]-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide?

The IUPAC name of 2-[5-chloro-4-[[(3,5-dimethyl-1-adamantyl)amino]methyl]-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide (CID 66531987) is 2-[5-chloro-4-[[(3,5-dimethyl-1-adamantyl)amino]methyl]-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide.

What is the SMILES notation for 2-[5-chloro-4-[[(3,5-dimethyl-1-adamantyl)amino]methyl]-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide?

The canonical SMILES for 2-[5-chloro-4-[[(3,5-dimethyl-1-adamantyl)amino]methyl]-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide is CCOc1cc(CNC23CC4CC(C)(CC(C)(C4)C2)C3)c(Cl)cc1OCC(=O)Nc1ccc(C)cc1.

What is the InChIKey of 2-[5-chloro-4-[[(3,5-dimethyl-1-adamantyl)amino]methyl]-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide?

The InChIKey is ZHHNAXONDJDRHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39ClN2O3/c1-5-35-25-10-22(15-32-30-14-21-12-28(3,18-30)17-29(4,13-21)19-30)24(31)11-26(25)36-16-27(34)33-23-8-6-20(2)7-9-23/h6-11,21,32H,5,12-19H2,1-4H3,(H,33,34).

What are the key properties of 2-[5-chloro-4-[[(3,5-dimethyl-1-adamantyl)amino]methyl]-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide?

2-[5-chloro-4-[[(3,5-dimethyl-1-adamantyl)amino]methyl]-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide has a molecular weight of 511.11 g/mol, XLogP of 6.90, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-chloro-4-[[(3,5-dimethyl-1-adamantyl)amino]methyl]-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 66531987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).