N-[2-[[(2S)-2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide

C24H29N3O5 — CID 51966942

About N-[2-[[(2S)-2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide

N-[2-[[(2S)-2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 51966942) has the molecular formula C24H29N3O5 and a molecular weight of 439.51 g/mol. Its IUPAC name is N-[2-[[(2S)-2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

• Compound Name: N-[2-[[(2S)-2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
• PubChem CID: 51966942
• Molecular Formula: C24H29N3O5
• Molecular Weight: 439.51 g/mol
• Exact Mass: 439.21
• IUPAC Name: N-[2-[[(2S)-2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
• SMILES: COc1ccccc1[C@@H](CNC(=O)CNC(=O)c1ccc2c(c1)OCO2)N1CCCCC1
• InChI: InChI=1S/C24H29N3O5/c1-30-20-8-4-3-7-18(20)19(27-11-5-2-6-12-27)14-25-23(28)15-26-24(29)17-9-10-21-22(13-17)32-16-31-21/h3-4,7-10,13,19H,2,5-6,11-12,14-16H2,1H3,(H,25,28)(H,26,29)/t19-/m1/s1
• InChIKey: MCUZZTUGGATCJZ-LJQANCHMSA-N
• XLogP: 2.50
• TPSA: 89.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.51
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(2S)-2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?

The IUPAC name of N-[2-[[(2S)-2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide (CID 51966942) is N-[2-[[(2S)-2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide.

What is the SMILES notation for N-[2-[[(2S)-2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?

The canonical SMILES for N-[2-[[(2S)-2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide is COc1ccccc1[C@@H](CNC(=O)CNC(=O)c1ccc2c(c1)OCO2)N1CCCCC1.

What is the InChIKey of N-[2-[[(2S)-2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?

The InChIKey is MCUZZTUGGATCJZ-LJQANCHMSA-N. The full InChI is InChI=1S/C24H29N3O5/c1-30-20-8-4-3-7-18(20)19(27-11-5-2-6-12-27)14-25-23(28)15-26-24(29)17-9-10-21-22(13-17)32-16-31-21/h3-4,7-10,13,19H,2,5-6,11-12,14-16H2,1H3,(H,25,28)(H,26,29)/t19-/m1/s1.

What are the key properties of N-[2-[[(2S)-2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?

N-[2-[[(2S)-2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 439.51 g/mol, XLogP of 2.50, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[(2S)-2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 51966942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).