3-[2-(dimethylamino)ethoxy]-N-[[(3S)-3-hydroxy-1-pyrazin-2-ylpiperidin-3-yl]methyl]-N-methylbenzamide

C22H31N5O3 — CID 125014770

About 3-[2-(dimethylamino)ethoxy]-N-[[(3S)-3-hydroxy-1-pyrazin-2-ylpiperidin-3-yl]methyl]-N-methylbenzamide

3-[2-(dimethylamino)ethoxy]-N-[[(3S)-3-hydroxy-1-pyrazin-2-ylpiperidin-3-yl]methyl]-N-methylbenzamide (PubChem CID 125014770) has the molecular formula C22H31N5O3 and a molecular weight of 413.52 g/mol. Its IUPAC name is 3-[2-(dimethylamino)ethoxy]-N-[[(3S)-3-hydroxy-1-pyrazin-2-ylpiperidin-3-yl]methyl]-N-methylbenzamide.

Molecular Properties

• Compound Name: 3-[2-(dimethylamino)ethoxy]-N-[[(3S)-3-hydroxy-1-pyrazin-2-ylpiperidin-3-yl]methyl]-N-methylbenzamide
• PubChem CID: 125014770
• Molecular Formula: C22H31N5O3
• Molecular Weight: 413.52 g/mol
• Exact Mass: 413.24
• IUPAC Name: 3-[2-(dimethylamino)ethoxy]-N-[[(3S)-3-hydroxy-1-pyrazin-2-ylpiperidin-3-yl]methyl]-N-methylbenzamide
• SMILES: CN(C)CCOc1cccc(C(=O)N(C)C[C@]2(O)CCCN(c3cnccn3)C2)c1
• InChI: InChI=1S/C22H31N5O3/c1-25(2)12-13-30-19-7-4-6-18(14-19)21(28)26(3)16-22(29)8-5-11-27(17-22)20-15-23-9-10-24-20/h4,6-7,9-10,14-15,29H,5,8,11-13,16-17H2,1-3H3/t22-/m1/s1
• InChIKey: WOUQOUXMNFMOGC-JOCHJYFZSA-N
• XLogP: 1.52
• TPSA: 82.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.52
LogP ≤ 5	1.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[2-(dimethylamino)ethoxy]-N-[[(3S)-3-hydroxy-1-pyrazin-2-ylpiperidin-3-yl]methyl]-N-methylbenzamide?

The IUPAC name of 3-[2-(dimethylamino)ethoxy]-N-[[(3S)-3-hydroxy-1-pyrazin-2-ylpiperidin-3-yl]methyl]-N-methylbenzamide (CID 125014770) is 3-[2-(dimethylamino)ethoxy]-N-[[(3S)-3-hydroxy-1-pyrazin-2-ylpiperidin-3-yl]methyl]-N-methylbenzamide.

What is the SMILES notation for 3-[2-(dimethylamino)ethoxy]-N-[[(3S)-3-hydroxy-1-pyrazin-2-ylpiperidin-3-yl]methyl]-N-methylbenzamide?

The canonical SMILES for 3-[2-(dimethylamino)ethoxy]-N-[[(3S)-3-hydroxy-1-pyrazin-2-ylpiperidin-3-yl]methyl]-N-methylbenzamide is CN(C)CCOc1cccc(C(=O)N(C)C[C@]2(O)CCCN(c3cnccn3)C2)c1.

What is the InChIKey of 3-[2-(dimethylamino)ethoxy]-N-[[(3S)-3-hydroxy-1-pyrazin-2-ylpiperidin-3-yl]methyl]-N-methylbenzamide?

The InChIKey is WOUQOUXMNFMOGC-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H31N5O3/c1-25(2)12-13-30-19-7-4-6-18(14-19)21(28)26(3)16-22(29)8-5-11-27(17-22)20-15-23-9-10-24-20/h4,6-7,9-10,14-15,29H,5,8,11-13,16-17H2,1-3H3/t22-/m1/s1.

What are the key properties of 3-[2-(dimethylamino)ethoxy]-N-[[(3S)-3-hydroxy-1-pyrazin-2-ylpiperidin-3-yl]methyl]-N-methylbenzamide?

3-[2-(dimethylamino)ethoxy]-N-[[(3S)-3-hydroxy-1-pyrazin-2-ylpiperidin-3-yl]methyl]-N-methylbenzamide has a molecular weight of 413.52 g/mol, XLogP of 1.52, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(dimethylamino)ethoxy]-N-[[(3S)-3-hydroxy-1-pyrazin-2-ylpiperidin-3-yl]methyl]-N-methylbenzamide is sourced from PubChem (CID 125014770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).