1-[(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-2-cyclopropylethanone

C22H31N3O3 — CID 29027108

About 1-[(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-2-cyclopropylethanone

1-[(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-2-cyclopropylethanone (PubChem CID 29027108) has the molecular formula C22H31N3O3 and a molecular weight of 385.51 g/mol. Its IUPAC name is 1-[(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-2-cyclopropylethanone.

Molecular Properties

• Compound Name: 1-[(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-2-cyclopropylethanone
• PubChem CID: 29027108
• Molecular Formula: C22H31N3O3
• Molecular Weight: 385.51 g/mol
• Exact Mass: 385.24
• IUPAC Name: 1-[(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-2-cyclopropylethanone
• SMILES: O=C(CC1CC1)N1CCC[C@@H](N2CCN(Cc3ccc4c(c3)OCO4)CC2)C1
• InChI: InChI=1S/C22H31N3O3/c26-22(13-17-3-4-17)25-7-1-2-19(15-25)24-10-8-23(9-11-24)14-18-5-6-20-21(12-18)28-16-27-20/h5-6,12,17,19H,1-4,7-11,13-16H2/t19-/m1/s1
• InChIKey: IVYYBCAVQSOSAA-LJQANCHMSA-N
• XLogP: 2.32
• TPSA: 45.25 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	385.51
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-2-cyclopropylethanone?

The IUPAC name of 1-[(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-2-cyclopropylethanone (CID 29027108) is 1-[(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-2-cyclopropylethanone.

What is the SMILES notation for 1-[(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-2-cyclopropylethanone?

The canonical SMILES for 1-[(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-2-cyclopropylethanone is O=C(CC1CC1)N1CCC[C@@H](N2CCN(Cc3ccc4c(c3)OCO4)CC2)C1.

What is the InChIKey of 1-[(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-2-cyclopropylethanone?

The InChIKey is IVYYBCAVQSOSAA-LJQANCHMSA-N. The full InChI is InChI=1S/C22H31N3O3/c26-22(13-17-3-4-17)25-7-1-2-19(15-25)24-10-8-23(9-11-24)14-18-5-6-20-21(12-18)28-16-27-20/h5-6,12,17,19H,1-4,7-11,13-16H2/t19-/m1/s1.

What are the key properties of 1-[(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-2-cyclopropylethanone?

1-[(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-2-cyclopropylethanone has a molecular weight of 385.51 g/mol, XLogP of 2.32, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-2-cyclopropylethanone is sourced from PubChem (CID 29027108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).