2-[4-(1,3-benzodioxol-4-ylmethyl)-1-(1-propan-2-ylpiperidin-4-yl)piperazin-2-yl]ethanol

C22H35N3O3 — CID 45242285

About 2-[4-(1,3-benzodioxol-4-ylmethyl)-1-(1-propan-2-ylpiperidin-4-yl)piperazin-2-yl]ethanol

2-[4-(1,3-benzodioxol-4-ylmethyl)-1-(1-propan-2-ylpiperidin-4-yl)piperazin-2-yl]ethanol (PubChem CID 45242285) has the molecular formula C22H35N3O3 and a molecular weight of 389.54 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-4-ylmethyl)-1-(1-propan-2-ylpiperidin-4-yl)piperazin-2-yl]ethanol.

Molecular Properties

• Compound Name: 2-[4-(1,3-benzodioxol-4-ylmethyl)-1-(1-propan-2-ylpiperidin-4-yl)piperazin-2-yl]ethanol
• PubChem CID: 45242285
• Molecular Formula: C22H35N3O3
• Molecular Weight: 389.54 g/mol
• Exact Mass: 389.27
• IUPAC Name: 2-[4-(1,3-benzodioxol-4-ylmethyl)-1-(1-propan-2-ylpiperidin-4-yl)piperazin-2-yl]ethanol
• SMILES: CC(C)N1CCC(N2CCN(Cc3cccc4c3OCO4)CC2CCO)CC1
• InChI: InChI=1S/C22H35N3O3/c1-17(2)24-9-6-19(7-10-24)25-12-11-23(15-20(25)8-13-26)14-18-4-3-5-21-22(18)28-16-27-21/h3-5,17,19-20,26H,6-16H2,1-2H3
• InChIKey: HOJASHNVHAVXQH-UHFFFAOYSA-N
• XLogP: 2.16
• TPSA: 48.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	389.54
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzodioxol-4-ylmethyl)-1-(1-propan-2-ylpiperidin-4-yl)piperazin-2-yl]ethanol?

The IUPAC name of 2-[4-(1,3-benzodioxol-4-ylmethyl)-1-(1-propan-2-ylpiperidin-4-yl)piperazin-2-yl]ethanol (CID 45242285) is 2-[4-(1,3-benzodioxol-4-ylmethyl)-1-(1-propan-2-ylpiperidin-4-yl)piperazin-2-yl]ethanol.

What is the SMILES notation for 2-[4-(1,3-benzodioxol-4-ylmethyl)-1-(1-propan-2-ylpiperidin-4-yl)piperazin-2-yl]ethanol?

The canonical SMILES for 2-[4-(1,3-benzodioxol-4-ylmethyl)-1-(1-propan-2-ylpiperidin-4-yl)piperazin-2-yl]ethanol is CC(C)N1CCC(N2CCN(Cc3cccc4c3OCO4)CC2CCO)CC1.

What is the InChIKey of 2-[4-(1,3-benzodioxol-4-ylmethyl)-1-(1-propan-2-ylpiperidin-4-yl)piperazin-2-yl]ethanol?

The InChIKey is HOJASHNVHAVXQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3O3/c1-17(2)24-9-6-19(7-10-24)25-12-11-23(15-20(25)8-13-26)14-18-4-3-5-21-22(18)28-16-27-21/h3-5,17,19-20,26H,6-16H2,1-2H3.

What are the key properties of 2-[4-(1,3-benzodioxol-4-ylmethyl)-1-(1-propan-2-ylpiperidin-4-yl)piperazin-2-yl]ethanol?

2-[4-(1,3-benzodioxol-4-ylmethyl)-1-(1-propan-2-ylpiperidin-4-yl)piperazin-2-yl]ethanol has a molecular weight of 389.54 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(1,3-benzodioxol-4-ylmethyl)-1-(1-propan-2-ylpiperidin-4-yl)piperazin-2-yl]ethanol is sourced from PubChem (CID 45242285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).