1-[(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-2-methylpropan-1-one

C21H31N3O3 — CID 95718243

About 1-[(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-2-methylpropan-1-one

1-[(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-2-methylpropan-1-one (PubChem CID 95718243) has the molecular formula C21H31N3O3 and a molecular weight of 373.50 g/mol. Its IUPAC name is 1-[(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-2-methylpropan-1-one.

Molecular Properties

• Compound Name: 1-[(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-2-methylpropan-1-one
• PubChem CID: 95718243
• Molecular Formula: C21H31N3O3
• Molecular Weight: 373.50 g/mol
• Exact Mass: 373.24
• IUPAC Name: 1-[(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-2-methylpropan-1-one
• SMILES: CC(C)C(=O)N1CCC[C@H](N2CCN(Cc3ccc4c(c3)OCO4)CC2)C1
• InChI: InChI=1S/C21H31N3O3/c1-16(2)21(25)24-7-3-4-18(14-24)23-10-8-22(9-11-23)13-17-5-6-19-20(12-17)27-15-26-19/h5-6,12,16,18H,3-4,7-11,13-15H2,1-2H3/t18-/m0/s1
• InChIKey: XKNDZYOUZILPQZ-SFHVURJKSA-N
• XLogP: 2.18
• TPSA: 45.25 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	373.50
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-2-methylpropan-1-one (CID 95718243) is 1-[(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-2-methylpropan-1-one.

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

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

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

The InChIKey is XKNDZYOUZILPQZ-SFHVURJKSA-N. The full InChI is InChI=1S/C21H31N3O3/c1-16(2)21(25)24-7-3-4-18(14-24)23-10-8-22(9-11-23)13-17-5-6-19-20(12-17)27-15-26-19/h5-6,12,16,18H,3-4,7-11,13-15H2,1-2H3/t18-/m0/s1.

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

1-[(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-2-methylpropan-1-one has a molecular weight of 373.50 g/mol, XLogP of 2.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 95718243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).