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

C27H30N2O4 — CID 43842329

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

1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2-phenylphenoxy)propan-2-ol (PubChem CID 43842329) has the molecular formula C27H30N2O4 and a molecular weight of 446.55 g/mol. Its IUPAC name is 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2-phenylphenoxy)propan-2-ol.

Molecular Properties

• Compound Name: 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2-phenylphenoxy)propan-2-ol
• PubChem CID: 43842329
• Molecular Formula: C27H30N2O4
• Molecular Weight: 446.55 g/mol
• Exact Mass: 446.22
• IUPAC Name: 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2-phenylphenoxy)propan-2-ol
• SMILES: OC(COc1ccccc1-c1ccccc1)CN1CCN(Cc2ccc3c(c2)OCO3)CC1
• InChI: InChI=1S/C27H30N2O4/c30-23(19-31-25-9-5-4-8-24(25)22-6-2-1-3-7-22)18-29-14-12-28(13-15-29)17-21-10-11-26-27(16-21)33-20-32-26/h1-11,16,23,30H,12-15,17-20H2
• InChIKey: NYMZQKZQOCHLAX-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 54.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.55
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2-phenylphenoxy)propan-2-ol (CID 43842329) is 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2-phenylphenoxy)propan-2-ol.

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

The canonical SMILES for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2-phenylphenoxy)propan-2-ol is OC(COc1ccccc1-c1ccccc1)CN1CCN(Cc2ccc3c(c2)OCO3)CC1.

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

The InChIKey is NYMZQKZQOCHLAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O4/c30-23(19-31-25-9-5-4-8-24(25)22-6-2-1-3-7-22)18-29-14-12-28(13-15-29)17-21-10-11-26-27(16-21)33-20-32-26/h1-11,16,23,30H,12-15,17-20H2.

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

1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2-phenylphenoxy)propan-2-ol has a molecular weight of 446.55 g/mol, XLogP of 3.64, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2-phenylphenoxy)propan-2-ol is sourced from PubChem (CID 43842329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).