2-(4-chlorophenoxy)-N-[(2S)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]acetamide

C23H24ClN2O3+ — CID 7525478

About 2-(4-chlorophenoxy)-N-[(2S)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]acetamide

2-(4-chlorophenoxy)-N-[(2S)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]acetamide (PubChem CID 7525478) has the molecular formula C23H24ClN2O3+ and a molecular weight of 411.91 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-N-[(2S)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]acetamide.

Molecular Properties

• Compound Name: 2-(4-chlorophenoxy)-N-[(2S)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]acetamide
• PubChem CID: 7525478
• Molecular Formula: C23H24ClN2O3+
• Molecular Weight: 411.91 g/mol
• Exact Mass: 411.15
• IUPAC Name: 2-(4-chlorophenoxy)-N-[(2S)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]acetamide
• SMILES: O=C(COc1ccc(Cl)cc1)NC[C@@H](c1ccco1)[NH+]1CCc2ccccc2C1
• InChI: InChI=1S/C23H23ClN2O3/c24-19-7-9-20(10-8-19)29-16-23(27)25-14-21(22-6-3-13-28-22)26-12-11-17-4-1-2-5-18(17)15-26/h1-10,13,21H,11-12,14-16H2,(H,25,27)/p+1/t21-/m0/s1
• InChIKey: VGCAUQKZDAVFKM-NRFANRHFSA-O
• XLogP: 2.81
• TPSA: 55.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.91
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-N-[(2S)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]acetamide?

The IUPAC name of 2-(4-chlorophenoxy)-N-[(2S)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]acetamide (CID 7525478) is 2-(4-chlorophenoxy)-N-[(2S)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]acetamide.

What is the SMILES notation for 2-(4-chlorophenoxy)-N-[(2S)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]acetamide?

The canonical SMILES for 2-(4-chlorophenoxy)-N-[(2S)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]acetamide is O=C(COc1ccc(Cl)cc1)NC[C@@H](c1ccco1)[NH+]1CCc2ccccc2C1.

What is the InChIKey of 2-(4-chlorophenoxy)-N-[(2S)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]acetamide?

The InChIKey is VGCAUQKZDAVFKM-NRFANRHFSA-O. The full InChI is InChI=1S/C23H23ClN2O3/c24-19-7-9-20(10-8-19)29-16-23(27)25-14-21(22-6-3-13-28-22)26-12-11-17-4-1-2-5-18(17)15-26/h1-10,13,21H,11-12,14-16H2,(H,25,27)/p+1/t21-/m0/s1.

What are the key properties of 2-(4-chlorophenoxy)-N-[(2S)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]acetamide?

2-(4-chlorophenoxy)-N-[(2S)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]acetamide has a molecular weight of 411.91 g/mol, XLogP of 2.81, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chlorophenoxy)-N-[(2S)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]acetamide is sourced from PubChem (CID 7525478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).