3-[2-[(1S)-6-(N-ethylanilino)-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylic acid

C26H28N2O2 — CID 146717869

About 3-[2-[(1S)-6-(N-ethylanilino)-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylic acid

3-[2-[(1S)-6-(N-ethylanilino)-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylic acid (PubChem CID 146717869) has the molecular formula C26H28N2O2 and a molecular weight of 400.52 g/mol. Its IUPAC name is 3-[2-[(1S)-6-(N-ethylanilino)-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylic acid.

Molecular Properties

• Compound Name: 3-[2-[(1S)-6-(N-ethylanilino)-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylic acid
• PubChem CID: 146717869
• Molecular Formula: C26H28N2O2
• Molecular Weight: 400.52 g/mol
• Exact Mass: 400.22
• IUPAC Name: 3-[2-[(1S)-6-(N-ethylanilino)-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylic acid
• SMILES: CCN(c1ccccc1)c1ccc2c(c1)CCC[C@H]2CCc1cnccc1C(=O)O
• InChI: InChI=1S/C26H28N2O2/c1-2-28(22-9-4-3-5-10-22)23-13-14-24-19(7-6-8-20(24)17-23)11-12-21-18-27-16-15-25(21)26(29)30/h3-5,9-10,13-19H,2,6-8,11-12H2,1H3,(H,29,30)/t19-/m0/s1
• InChIKey: REDKRMHEWRCHNS-IBGZPJMESA-N
• XLogP: 5.99
• TPSA: 53.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	400.52
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1S)-6-(N-ethylanilino)-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylic acid?

The IUPAC name of 3-[2-[(1S)-6-(N-ethylanilino)-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylic acid (CID 146717869) is 3-[2-[(1S)-6-(N-ethylanilino)-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylic acid.

What is the SMILES notation for 3-[2-[(1S)-6-(N-ethylanilino)-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylic acid?

The canonical SMILES for 3-[2-[(1S)-6-(N-ethylanilino)-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylic acid is CCN(c1ccccc1)c1ccc2c(c1)CCC[C@H]2CCc1cnccc1C(=O)O.

What is the InChIKey of 3-[2-[(1S)-6-(N-ethylanilino)-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylic acid?

The InChIKey is REDKRMHEWRCHNS-IBGZPJMESA-N. The full InChI is InChI=1S/C26H28N2O2/c1-2-28(22-9-4-3-5-10-22)23-13-14-24-19(7-6-8-20(24)17-23)11-12-21-18-27-16-15-25(21)26(29)30/h3-5,9-10,13-19H,2,6-8,11-12H2,1H3,(H,29,30)/t19-/m0/s1.

What are the key properties of 3-[2-[(1S)-6-(N-ethylanilino)-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylic acid?

3-[2-[(1S)-6-(N-ethylanilino)-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylic acid has a molecular weight of 400.52 g/mol, XLogP of 5.99, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(1S)-6-(N-ethylanilino)-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 146717869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).