2-[(2S)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[(4-methoxy-3-methylphenyl)methyl]piperazin-2-yl]ethanol

C24H32N2O4 — CID 28882367

About 2-[(2S)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[(4-methoxy-3-methylphenyl)methyl]piperazin-2-yl]ethanol

2-[(2S)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[(4-methoxy-3-methylphenyl)methyl]piperazin-2-yl]ethanol (PubChem CID 28882367) has the molecular formula C24H32N2O4 and a molecular weight of 412.53 g/mol. Its IUPAC name is 2-[(2S)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[(4-methoxy-3-methylphenyl)methyl]piperazin-2-yl]ethanol.

Molecular Properties

• Compound Name: 2-[(2S)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[(4-methoxy-3-methylphenyl)methyl]piperazin-2-yl]ethanol
• PubChem CID: 28882367
• Molecular Formula: C24H32N2O4
• Molecular Weight: 412.53 g/mol
• Exact Mass: 412.24
• IUPAC Name: 2-[(2S)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[(4-methoxy-3-methylphenyl)methyl]piperazin-2-yl]ethanol
• SMILES: COc1ccc(CN2CCN(Cc3ccc4c(c3)OCCO4)C[C@@H]2CCO)cc1C
• InChI: InChI=1S/C24H32N2O4/c1-18-13-19(3-5-22(18)28-2)16-26-9-8-25(17-21(26)7-10-27)15-20-4-6-23-24(14-20)30-12-11-29-23/h3-6,13-14,21,27H,7-12,15-17H2,1-2H3/t21-/m0/s1
• InChIKey: MLIDYSFHDCCXGU-NRFANRHFSA-N
• XLogP: 2.84
• TPSA: 54.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.53
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[(4-methoxy-3-methylphenyl)methyl]piperazin-2-yl]ethanol?

The IUPAC name of 2-[(2S)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[(4-methoxy-3-methylphenyl)methyl]piperazin-2-yl]ethanol (CID 28882367) is 2-[(2S)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[(4-methoxy-3-methylphenyl)methyl]piperazin-2-yl]ethanol.

What is the SMILES notation for 2-[(2S)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[(4-methoxy-3-methylphenyl)methyl]piperazin-2-yl]ethanol?

The canonical SMILES for 2-[(2S)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[(4-methoxy-3-methylphenyl)methyl]piperazin-2-yl]ethanol is COc1ccc(CN2CCN(Cc3ccc4c(c3)OCCO4)C[C@@H]2CCO)cc1C.

What is the InChIKey of 2-[(2S)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[(4-methoxy-3-methylphenyl)methyl]piperazin-2-yl]ethanol?

The InChIKey is MLIDYSFHDCCXGU-NRFANRHFSA-N. The full InChI is InChI=1S/C24H32N2O4/c1-18-13-19(3-5-22(18)28-2)16-26-9-8-25(17-21(26)7-10-27)15-20-4-6-23-24(14-20)30-12-11-29-23/h3-6,13-14,21,27H,7-12,15-17H2,1-2H3/t21-/m0/s1.

What are the key properties of 2-[(2S)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[(4-methoxy-3-methylphenyl)methyl]piperazin-2-yl]ethanol?

2-[(2S)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[(4-methoxy-3-methylphenyl)methyl]piperazin-2-yl]ethanol has a molecular weight of 412.53 g/mol, XLogP of 2.84, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[(4-methoxy-3-methylphenyl)methyl]piperazin-2-yl]ethanol is sourced from PubChem (CID 28882367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).