(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2,4,6-trimethylphenoxy)propan-2-ol

C24H32N2O4 — CID 1039041

About (2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2,4,6-trimethylphenoxy)propan-2-ol

(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2,4,6-trimethylphenoxy)propan-2-ol (PubChem CID 1039041) has the molecular formula C24H32N2O4 and a molecular weight of 412.53 g/mol. Its IUPAC name is (2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2,4,6-trimethylphenoxy)propan-2-ol.

Molecular Properties

• Compound Name: (2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2,4,6-trimethylphenoxy)propan-2-ol
• PubChem CID: 1039041
• Molecular Formula: C24H32N2O4
• Molecular Weight: 412.53 g/mol
• Exact Mass: 412.24
• IUPAC Name: (2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2,4,6-trimethylphenoxy)propan-2-ol
• SMILES: Cc1cc(C)c(OC[C@@H](O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)c(C)c1
• InChI: InChI=1S/C24H32N2O4/c1-17-10-18(2)24(19(3)11-17)28-15-21(27)14-26-8-6-25(7-9-26)13-20-4-5-22-23(12-20)30-16-29-22/h4-5,10-12,21,27H,6-9,13-16H2,1-3H3/t21-/m0/s1
• InChIKey: AYCYOSZYAUIZTP-NRFANRHFSA-N
• XLogP: 2.90
• TPSA: 54.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.53
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2,4,6-trimethylphenoxy)propan-2-ol?

The IUPAC name of (2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2,4,6-trimethylphenoxy)propan-2-ol (CID 1039041) is (2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2,4,6-trimethylphenoxy)propan-2-ol.

What is the SMILES notation for (2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2,4,6-trimethylphenoxy)propan-2-ol?

The canonical SMILES for (2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2,4,6-trimethylphenoxy)propan-2-ol is Cc1cc(C)c(OC[C@@H](O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)c(C)c1.

What is the InChIKey of (2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2,4,6-trimethylphenoxy)propan-2-ol?

The InChIKey is AYCYOSZYAUIZTP-NRFANRHFSA-N. The full InChI is InChI=1S/C24H32N2O4/c1-17-10-18(2)24(19(3)11-17)28-15-21(27)14-26-8-6-25(7-9-26)13-20-4-5-22-23(12-20)30-16-29-22/h4-5,10-12,21,27H,6-9,13-16H2,1-3H3/t21-/m0/s1.

What are the key properties of (2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2,4,6-trimethylphenoxy)propan-2-ol?

(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2,4,6-trimethylphenoxy)propan-2-ol has a molecular weight of 412.53 g/mol, XLogP of 2.90, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2,4,6-trimethylphenoxy)propan-2-ol is sourced from PubChem (CID 1039041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).