2,3-dihydro-1,4-benzodioxin-6-yl-[(3R)-3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]methanone

C21H30N2O3 — CID 52518702

About 2,3-dihydro-1,4-benzodioxin-6-yl-[(3R)-3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]methanone

2,3-dihydro-1,4-benzodioxin-6-yl-[(3R)-3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]methanone (PubChem CID 52518702) has the molecular formula C21H30N2O3 and a molecular weight of 358.48 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzodioxin-6-yl-[(3R)-3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: 2,3-dihydro-1,4-benzodioxin-6-yl-[(3R)-3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]methanone
• PubChem CID: 52518702
• Molecular Formula: C21H30N2O3
• Molecular Weight: 358.48 g/mol
• Exact Mass: 358.23
• IUPAC Name: 2,3-dihydro-1,4-benzodioxin-6-yl-[(3R)-3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]methanone
• SMILES: CC1CCN(C[C@H]2CCCN(C(=O)c3ccc4c(c3)OCCO4)C2)CC1
• InChI: InChI=1S/C21H30N2O3/c1-16-6-9-22(10-7-16)14-17-3-2-8-23(15-17)21(24)18-4-5-19-20(13-18)26-12-11-25-19/h4-5,13,16-17H,2-3,6-12,14-15H2,1H3/t17-/m1/s1
• InChIKey: VVMVNNSRKBLDGN-QGZVFWFLSA-N
• XLogP: 3.04
• TPSA: 42.01 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	358.48
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzodioxin-6-yl-[(3R)-3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]methanone?

The IUPAC name of 2,3-dihydro-1,4-benzodioxin-6-yl-[(3R)-3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]methanone (CID 52518702) is 2,3-dihydro-1,4-benzodioxin-6-yl-[(3R)-3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]methanone.

What is the SMILES notation for 2,3-dihydro-1,4-benzodioxin-6-yl-[(3R)-3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]methanone?

The canonical SMILES for 2,3-dihydro-1,4-benzodioxin-6-yl-[(3R)-3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]methanone is CC1CCN(C[C@H]2CCCN(C(=O)c3ccc4c(c3)OCCO4)C2)CC1.

What is the InChIKey of 2,3-dihydro-1,4-benzodioxin-6-yl-[(3R)-3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]methanone?

The InChIKey is VVMVNNSRKBLDGN-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H30N2O3/c1-16-6-9-22(10-7-16)14-17-3-2-8-23(15-17)21(24)18-4-5-19-20(13-18)26-12-11-25-19/h4-5,13,16-17H,2-3,6-12,14-15H2,1H3/t17-/m1/s1.

What are the key properties of 2,3-dihydro-1,4-benzodioxin-6-yl-[(3R)-3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]methanone?

2,3-dihydro-1,4-benzodioxin-6-yl-[(3R)-3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]methanone has a molecular weight of 358.48 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-dihydro-1,4-benzodioxin-6-yl-[(3R)-3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 52518702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).