6-[1-(dimethylamino)-3-[2-(2-phenylethyl)phenoxy]propan-2-yl]oxycarbonylcyclohex-3-ene-1-carboxylic acid;hydrochloride

C27H34ClNO5 — CID 3070717

About 6-[1-(dimethylamino)-3-[2-(2-phenylethyl)phenoxy]propan-2-yl]oxycarbonylcyclohex-3-ene-1-carboxylic acid;hydrochloride

6-[1-(dimethylamino)-3-[2-(2-phenylethyl)phenoxy]propan-2-yl]oxycarbonylcyclohex-3-ene-1-carboxylic acid;hydrochloride (PubChem CID 3070717) has the molecular formula C27H34ClNO5 and a molecular weight of 488.02 g/mol. Its IUPAC name is 6-[1-(dimethylamino)-3-[2-(2-phenylethyl)phenoxy]propan-2-yl]oxycarbonylcyclohex-3-ene-1-carboxylic acid;hydrochloride.

Molecular Properties

• Compound Name: 6-[1-(dimethylamino)-3-[2-(2-phenylethyl)phenoxy]propan-2-yl]oxycarbonylcyclohex-3-ene-1-carboxylic acid;hydrochloride
• PubChem CID: 3070717
• Molecular Formula: C27H34ClNO5
• Molecular Weight: 488.02 g/mol
• Exact Mass: 487.21
• IUPAC Name: 6-[1-(dimethylamino)-3-[2-(2-phenylethyl)phenoxy]propan-2-yl]oxycarbonylcyclohex-3-ene-1-carboxylic acid;hydrochloride
• SMILES: CN(C)CC(COc1ccccc1CCc1ccccc1)OC(=O)C1CC=CCC1C(=O)O.Cl
• InChI: InChI=1S/C27H33NO5.ClH/c1-28(2)18-22(33-27(31)24-14-8-7-13-23(24)26(29)30)19-32-25-15-9-6-12-21(25)17-16-20-10-4-3-5-11-20;/h3-12,15,22-24H,13-14,16-19H2,1-2H3,(H,29,30);1H
• InChIKey: KFFICWOEDBWCTH-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.02
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[1-(dimethylamino)-3-[2-(2-phenylethyl)phenoxy]propan-2-yl]oxycarbonylcyclohex-3-ene-1-carboxylic acid;hydrochloride?

The IUPAC name of 6-[1-(dimethylamino)-3-[2-(2-phenylethyl)phenoxy]propan-2-yl]oxycarbonylcyclohex-3-ene-1-carboxylic acid;hydrochloride (CID 3070717) is 6-[1-(dimethylamino)-3-[2-(2-phenylethyl)phenoxy]propan-2-yl]oxycarbonylcyclohex-3-ene-1-carboxylic acid;hydrochloride.

What is the SMILES notation for 6-[1-(dimethylamino)-3-[2-(2-phenylethyl)phenoxy]propan-2-yl]oxycarbonylcyclohex-3-ene-1-carboxylic acid;hydrochloride?

The canonical SMILES for 6-[1-(dimethylamino)-3-[2-(2-phenylethyl)phenoxy]propan-2-yl]oxycarbonylcyclohex-3-ene-1-carboxylic acid;hydrochloride is CN(C)CC(COc1ccccc1CCc1ccccc1)OC(=O)C1CC=CCC1C(=O)O.Cl.

What is the InChIKey of 6-[1-(dimethylamino)-3-[2-(2-phenylethyl)phenoxy]propan-2-yl]oxycarbonylcyclohex-3-ene-1-carboxylic acid;hydrochloride?

The InChIKey is KFFICWOEDBWCTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33NO5.ClH/c1-28(2)18-22(33-27(31)24-14-8-7-13-23(24)26(29)30)19-32-25-15-9-6-12-21(25)17-16-20-10-4-3-5-11-20;/h3-12,15,22-24H,13-14,16-19H2,1-2H3,(H,29,30);1H.

What are the key properties of 6-[1-(dimethylamino)-3-[2-(2-phenylethyl)phenoxy]propan-2-yl]oxycarbonylcyclohex-3-ene-1-carboxylic acid;hydrochloride?

6-[1-(dimethylamino)-3-[2-(2-phenylethyl)phenoxy]propan-2-yl]oxycarbonylcyclohex-3-ene-1-carboxylic acid;hydrochloride has a molecular weight of 488.02 g/mol, XLogP of 4.41, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[1-(dimethylamino)-3-[2-(2-phenylethyl)phenoxy]propan-2-yl]oxycarbonylcyclohex-3-ene-1-carboxylic acid;hydrochloride is sourced from PubChem (CID 3070717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).