1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)propan-2-ol;dihydrochloride

C23H31Cl3N2O4 — CID 16800998

About 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)propan-2-ol;dihydrochloride

1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)propan-2-ol;dihydrochloride (PubChem CID 16800998) has the molecular formula C23H31Cl3N2O4 and a molecular weight of 505.87 g/mol. Its IUPAC name is 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)propan-2-ol;dihydrochloride.

Molecular Properties

• Compound Name: 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)propan-2-ol;dihydrochloride
• PubChem CID: 16800998
• Molecular Formula: C23H31Cl3N2O4
• Molecular Weight: 505.87 g/mol
• Exact Mass: 504.13
• IUPAC Name: 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)propan-2-ol;dihydrochloride
• SMILES: Cl.Cl.OC(COCC1COc2ccccc2O1)CN1CCN(Cc2ccc(Cl)cc2)CC1
• InChI: InChI=1S/C23H29ClN2O4.2ClH/c24-19-7-5-18(6-8-19)13-25-9-11-26(12-10-25)14-20(27)15-28-16-21-17-29-22-3-1-2-4-23(22)30-21;;/h1-8,20-21,27H,9-17H2;2*1H
• InChIKey: CGKNHGIJAPEJEA-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 54.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.87
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)propan-2-ol;dihydrochloride?

The IUPAC name of 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)propan-2-ol;dihydrochloride (CID 16800998) is 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)propan-2-ol;dihydrochloride.

What is the SMILES notation for 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)propan-2-ol;dihydrochloride?

The canonical SMILES for 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)propan-2-ol;dihydrochloride is Cl.Cl.OC(COCC1COc2ccccc2O1)CN1CCN(Cc2ccc(Cl)cc2)CC1.

What is the InChIKey of 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)propan-2-ol;dihydrochloride?

The InChIKey is CGKNHGIJAPEJEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN2O4.2ClH/c24-19-7-5-18(6-8-19)13-25-9-11-26(12-10-25)14-20(27)15-28-16-21-17-29-22-3-1-2-4-23(22)30-21;;/h1-8,20-21,27H,9-17H2;2*1H.

What are the key properties of 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)propan-2-ol;dihydrochloride?

1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)propan-2-ol;dihydrochloride has a molecular weight of 505.87 g/mol, XLogP of 3.52, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)propan-2-ol;dihydrochloride is sourced from PubChem (CID 16800998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).