1-[(2S)-2-benzyl-5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]ethanone

C22H26N2O4 — CID 139586352

About 1-[(2S)-2-benzyl-5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]ethanone

1-[(2S)-2-benzyl-5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]ethanone (PubChem CID 139586352) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is 1-[(2S)-2-benzyl-5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(2S)-2-benzyl-5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]ethanone
• PubChem CID: 139586352
• Molecular Formula: C22H26N2O4
• Molecular Weight: 382.46 g/mol
• Exact Mass: 382.19
• IUPAC Name: 1-[(2S)-2-benzyl-5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]ethanone
• SMILES: COc1cc(CC2CN(C(C)=O)[C@@H](Cc3ccccc3)CN2)cc2c1OCO2
• InChI: InChI=1S/C22H26N2O4/c1-15(25)24-13-18(23-12-19(24)9-16-6-4-3-5-7-16)8-17-10-20(26-2)22-21(11-17)27-14-28-22/h3-7,10-11,18-19,23H,8-9,12-14H2,1-2H3/t18?,19-/m0/s1
• InChIKey: AZQJCMKZNJKNSU-GGYWPGCISA-N
• XLogP: 2.40
• TPSA: 60.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	382.46
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-benzyl-5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]ethanone?

The IUPAC name of 1-[(2S)-2-benzyl-5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]ethanone (CID 139586352) is 1-[(2S)-2-benzyl-5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]ethanone.

What is the SMILES notation for 1-[(2S)-2-benzyl-5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]ethanone?

The canonical SMILES for 1-[(2S)-2-benzyl-5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]ethanone is COc1cc(CC2CN(C(C)=O)[C@@H](Cc3ccccc3)CN2)cc2c1OCO2.

What is the InChIKey of 1-[(2S)-2-benzyl-5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]ethanone?

The InChIKey is AZQJCMKZNJKNSU-GGYWPGCISA-N. The full InChI is InChI=1S/C22H26N2O4/c1-15(25)24-13-18(23-12-19(24)9-16-6-4-3-5-7-16)8-17-10-20(26-2)22-21(11-17)27-14-28-22/h3-7,10-11,18-19,23H,8-9,12-14H2,1-2H3/t18?,19-/m0/s1.

What are the key properties of 1-[(2S)-2-benzyl-5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]ethanone?

1-[(2S)-2-benzyl-5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]ethanone has a molecular weight of 382.46 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-benzyl-5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 139586352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).