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

C22H29ClN2O4+2 — CID 6981454

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

(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-3-(4-chloro-2-methylphenoxy)propan-2-ol (PubChem CID 6981454) has the molecular formula C22H29ClN2O4+2 and a molecular weight of 420.94 g/mol. Its IUPAC name is (2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-3-(4-chloro-2-methylphenoxy)propan-2-ol.

Molecular Properties

• Compound Name: (2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-3-(4-chloro-2-methylphenoxy)propan-2-ol
• PubChem CID: 6981454
• Molecular Formula: C22H29ClN2O4+2
• Molecular Weight: 420.94 g/mol
• Exact Mass: 420.18
• IUPAC Name: (2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-3-(4-chloro-2-methylphenoxy)propan-2-ol
• SMILES: Cc1cc(Cl)ccc1OC[C@H](O)C[NH+]1CC[NH+](Cc2ccc3c(c2)OCO3)CC1
• InChI: InChI=1S/C22H27ClN2O4/c1-16-10-18(23)3-5-20(16)27-14-19(26)13-25-8-6-24(7-9-25)12-17-2-4-21-22(11-17)29-15-28-21/h2-5,10-11,19,26H,6-9,12-15H2,1H3/p+2/t19-/m1/s1
• InChIKey: WPIGOXZBBAFBDJ-LJQANCHMSA-P
• XLogP: 0.10
• TPSA: 56.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.94
LogP ≤ 5	0.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-3-(4-chloro-2-methylphenoxy)propan-2-ol (CID 6981454) is (2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-3-(4-chloro-2-methylphenoxy)propan-2-ol.

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

The canonical SMILES for (2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-3-(4-chloro-2-methylphenoxy)propan-2-ol is Cc1cc(Cl)ccc1OC[C@H](O)C[NH+]1CC[NH+](Cc2ccc3c(c2)OCO3)CC1.

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

The InChIKey is WPIGOXZBBAFBDJ-LJQANCHMSA-P. The full InChI is InChI=1S/C22H27ClN2O4/c1-16-10-18(23)3-5-20(16)27-14-19(26)13-25-8-6-24(7-9-25)12-17-2-4-21-22(11-17)29-15-28-21/h2-5,10-11,19,26H,6-9,12-15H2,1H3/p+2/t19-/m1/s1.

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

(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-3-(4-chloro-2-methylphenoxy)propan-2-ol has a molecular weight of 420.94 g/mol, XLogP of 0.10, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-3-(4-chloro-2-methylphenoxy)propan-2-ol is sourced from PubChem (CID 6981454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).