(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2-methylphenoxy)propan-2-ol

C22H28N2O4 — CID 2147889

About (2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2-methylphenoxy)propan-2-ol

(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2-methylphenoxy)propan-2-ol (PubChem CID 2147889) has the molecular formula C22H28N2O4 and a molecular weight of 384.48 g/mol. Its IUPAC name is (2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2-methylphenoxy)propan-2-ol.

Molecular Properties

• Compound Name: (2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2-methylphenoxy)propan-2-ol
• PubChem CID: 2147889
• Molecular Formula: C22H28N2O4
• Molecular Weight: 384.48 g/mol
• Exact Mass: 384.20
• IUPAC Name: (2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2-methylphenoxy)propan-2-ol
• SMILES: Cc1ccccc1OC[C@H](O)CN1CCN(Cc2ccc3c(c2)OCO3)CC1
• InChI: InChI=1S/C22H28N2O4/c1-17-4-2-3-5-20(17)26-15-19(25)14-24-10-8-23(9-11-24)13-18-6-7-21-22(12-18)28-16-27-21/h2-7,12,19,25H,8-11,13-16H2,1H3/t19-/m1/s1
• InChIKey: ZXMHYRUZZHAJJL-LJQANCHMSA-N
• XLogP: 2.28
• TPSA: 54.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	384.48
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2-methylphenoxy)propan-2-ol (CID 2147889) is (2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2-methylphenoxy)propan-2-ol.

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

The canonical SMILES for (2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2-methylphenoxy)propan-2-ol is Cc1ccccc1OC[C@H](O)CN1CCN(Cc2ccc3c(c2)OCO3)CC1.

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

The InChIKey is ZXMHYRUZZHAJJL-LJQANCHMSA-N. The full InChI is InChI=1S/C22H28N2O4/c1-17-4-2-3-5-20(17)26-15-19(25)14-24-10-8-23(9-11-24)13-18-6-7-21-22(12-18)28-16-27-21/h2-7,12,19,25H,8-11,13-16H2,1H3/t19-/m1/s1.

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

(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2-methylphenoxy)propan-2-ol has a molecular weight of 384.48 g/mol, XLogP of 2.28, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2-methylphenoxy)propan-2-ol is sourced from PubChem (CID 2147889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).