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

C22H27ClN2O4 — CID 2046958

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

(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-[(4-chlorophenyl)methoxy]propan-2-ol (PubChem CID 2046958) has the molecular formula C22H27ClN2O4 and a molecular weight of 418.92 g/mol. Its IUPAC name is (2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-[(4-chlorophenyl)methoxy]propan-2-ol.

Molecular Properties

• Compound Name: (2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-[(4-chlorophenyl)methoxy]propan-2-ol
• PubChem CID: 2046958
• Molecular Formula: C22H27ClN2O4
• Molecular Weight: 418.92 g/mol
• Exact Mass: 418.17
• IUPAC Name: (2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-[(4-chlorophenyl)methoxy]propan-2-ol
• SMILES: O[C@H](COCc1ccc(Cl)cc1)CN1CCN(Cc2ccc3c(c2)OCO3)CC1
• InChI: InChI=1S/C22H27ClN2O4/c23-19-4-1-17(2-5-19)14-27-15-20(26)13-25-9-7-24(8-10-25)12-18-3-6-21-22(11-18)29-16-28-21/h1-6,11,20,26H,7-10,12-16H2/t20-/m0/s1
• InChIKey: UHQXMYLPHSPWLQ-FQEVSTJZSA-N
• XLogP: 2.76
• TPSA: 54.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.92
LogP ≤ 5	2.76
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-[(4-chlorophenyl)methoxy]propan-2-ol?

The IUPAC name of (2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-[(4-chlorophenyl)methoxy]propan-2-ol (CID 2046958) is (2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-[(4-chlorophenyl)methoxy]propan-2-ol.

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

The canonical SMILES for (2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-[(4-chlorophenyl)methoxy]propan-2-ol is O[C@H](COCc1ccc(Cl)cc1)CN1CCN(Cc2ccc3c(c2)OCO3)CC1.

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

The InChIKey is UHQXMYLPHSPWLQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H27ClN2O4/c23-19-4-1-17(2-5-19)14-27-15-20(26)13-25-9-7-24(8-10-25)12-18-3-6-21-22(11-18)29-16-28-21/h1-6,11,20,26H,7-10,12-16H2/t20-/m0/s1.

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

(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-[(4-chlorophenyl)methoxy]propan-2-ol has a molecular weight of 418.92 g/mol, XLogP of 2.76, 8 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-[(4-chlorophenyl)methoxy]propan-2-ol is sourced from PubChem (CID 2046958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).