2-[2-[2-(4,4-dimethylpiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid

C26H30N2O4 — CID 166772906

About 2-[2-[2-(4,4-dimethylpiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid

2-[2-[2-(4,4-dimethylpiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid (PubChem CID 166772906) has the molecular formula C26H30N2O4 and a molecular weight of 434.54 g/mol. Its IUPAC name is 2-[2-[2-(4,4-dimethylpiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid.

Molecular Properties

• Compound Name: 2-[2-[2-(4,4-dimethylpiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid
• PubChem CID: 166772906
• Molecular Formula: C26H30N2O4
• Molecular Weight: 434.54 g/mol
• Exact Mass: 434.22
• IUPAC Name: 2-[2-[2-(4,4-dimethylpiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid
• SMILES: Cc1cc(CCNc2ccccc2C(=O)O)c2oc(N3CCC(C)(C)CC3)cc(=O)c2c1
• InChI: InChI=1S/C26H30N2O4/c1-17-14-18(8-11-27-21-7-5-4-6-19(21)25(30)31)24-20(15-17)22(29)16-23(32-24)28-12-9-26(2,3)10-13-28/h4-7,14-16,27H,8-13H2,1-3H3,(H,30,31)
• InChIKey: OUABSEIHITZDGC-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 82.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.54
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(4,4-dimethylpiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid?

The IUPAC name of 2-[2-[2-(4,4-dimethylpiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid (CID 166772906) is 2-[2-[2-(4,4-dimethylpiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid.

What is the SMILES notation for 2-[2-[2-(4,4-dimethylpiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid?

The canonical SMILES for 2-[2-[2-(4,4-dimethylpiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid is Cc1cc(CCNc2ccccc2C(=O)O)c2oc(N3CCC(C)(C)CC3)cc(=O)c2c1.

What is the InChIKey of 2-[2-[2-(4,4-dimethylpiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid?

The InChIKey is OUABSEIHITZDGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O4/c1-17-14-18(8-11-27-21-7-5-4-6-19(21)25(30)31)24-20(15-17)22(29)16-23(32-24)28-12-9-26(2,3)10-13-28/h4-7,14-16,27H,8-13H2,1-3H3,(H,30,31).

What are the key properties of 2-[2-[2-(4,4-dimethylpiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid?

2-[2-[2-(4,4-dimethylpiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid has a molecular weight of 434.54 g/mol, XLogP of 5.08, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-(4,4-dimethylpiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid is sourced from PubChem (CID 166772906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).