N-[2-[4-[2-(2-methylphenoxy)acetyl]piperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide;hydrochloride

C23H28ClN3O5 — CID 44962346

About N-[2-[4-[2-(2-methylphenoxy)acetyl]piperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide;hydrochloride

N-[2-[4-[2-(2-methylphenoxy)acetyl]piperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide;hydrochloride (PubChem CID 44962346) has the molecular formula C23H28ClN3O5 and a molecular weight of 461.95 g/mol. Its IUPAC name is N-[2-[4-[2-(2-methylphenoxy)acetyl]piperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: N-[2-[4-[2-(2-methylphenoxy)acetyl]piperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide;hydrochloride
• PubChem CID: 44962346
• Molecular Formula: C23H28ClN3O5
• Molecular Weight: 461.95 g/mol
• Exact Mass: 461.17
• IUPAC Name: N-[2-[4-[2-(2-methylphenoxy)acetyl]piperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide;hydrochloride
• SMILES: Cc1ccccc1OCC(=O)N1CCN(CCNC(=O)c2ccc3c(c2)OCO3)CC1.Cl
• InChI: InChI=1S/C23H27N3O5.ClH/c1-17-4-2-3-5-19(17)29-15-22(27)26-12-10-25(11-13-26)9-8-24-23(28)18-6-7-20-21(14-18)31-16-30-20;/h2-7,14H,8-13,15-16H2,1H3,(H,24,28);1H
• InChIKey: PUMLFZZSWHMVQR-UHFFFAOYSA-N
• XLogP: 2.10
• TPSA: 80.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.95
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[2-(2-methylphenoxy)acetyl]piperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide;hydrochloride?

The IUPAC name of N-[2-[4-[2-(2-methylphenoxy)acetyl]piperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide;hydrochloride (CID 44962346) is N-[2-[4-[2-(2-methylphenoxy)acetyl]piperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide;hydrochloride.

What is the SMILES notation for N-[2-[4-[2-(2-methylphenoxy)acetyl]piperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide;hydrochloride?

The canonical SMILES for N-[2-[4-[2-(2-methylphenoxy)acetyl]piperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide;hydrochloride is Cc1ccccc1OCC(=O)N1CCN(CCNC(=O)c2ccc3c(c2)OCO3)CC1.Cl.

What is the InChIKey of N-[2-[4-[2-(2-methylphenoxy)acetyl]piperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide;hydrochloride?

The InChIKey is PUMLFZZSWHMVQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O5.ClH/c1-17-4-2-3-5-19(17)29-15-22(27)26-12-10-25(11-13-26)9-8-24-23(28)18-6-7-20-21(14-18)31-16-30-20;/h2-7,14H,8-13,15-16H2,1H3,(H,24,28);1H.

What are the key properties of N-[2-[4-[2-(2-methylphenoxy)acetyl]piperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide;hydrochloride?

N-[2-[4-[2-(2-methylphenoxy)acetyl]piperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide;hydrochloride has a molecular weight of 461.95 g/mol, XLogP of 2.10, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[2-(2-methylphenoxy)acetyl]piperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide;hydrochloride is sourced from PubChem (CID 44962346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).