3-(1,3-benzodioxol-5-yl)-1-[(3R)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]propan-1-one

C23H26N2O5 — CID 42521512

About 3-(1,3-benzodioxol-5-yl)-1-[(3R)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]propan-1-one

3-(1,3-benzodioxol-5-yl)-1-[(3R)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]propan-1-one (PubChem CID 42521512) has the molecular formula C23H26N2O5 and a molecular weight of 410.47 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-1-[(3R)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-(1,3-benzodioxol-5-yl)-1-[(3R)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]propan-1-one
• PubChem CID: 42521512
• Molecular Formula: C23H26N2O5
• Molecular Weight: 410.47 g/mol
• Exact Mass: 410.18
• IUPAC Name: 3-(1,3-benzodioxol-5-yl)-1-[(3R)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]propan-1-one
• SMILES: O=C(CCc1ccc2c(c1)OCO2)N1CCC[C@@H](Nc2ccc3c(c2)OCCO3)C1
• InChI: InChI=1S/C23H26N2O5/c26-23(8-4-16-3-6-20-21(12-16)30-15-29-20)25-9-1-2-18(14-25)24-17-5-7-19-22(13-17)28-11-10-27-19/h3,5-7,12-13,18,24H,1-2,4,8-11,14-15H2/t18-/m1/s1
• InChIKey: BOFJRKDYOFXGCB-GOSISDBHSA-N
• XLogP: 3.22
• TPSA: 69.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.47
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-[(3R)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]propan-1-one?

The IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-[(3R)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]propan-1-one (CID 42521512) is 3-(1,3-benzodioxol-5-yl)-1-[(3R)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]propan-1-one.

What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-1-[(3R)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]propan-1-one?

The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-1-[(3R)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]propan-1-one is O=C(CCc1ccc2c(c1)OCO2)N1CCC[C@@H](Nc2ccc3c(c2)OCCO3)C1.

What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-1-[(3R)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]propan-1-one?

The InChIKey is BOFJRKDYOFXGCB-GOSISDBHSA-N. The full InChI is InChI=1S/C23H26N2O5/c26-23(8-4-16-3-6-20-21(12-16)30-15-29-20)25-9-1-2-18(14-25)24-17-5-7-19-22(13-17)28-11-10-27-19/h3,5-7,12-13,18,24H,1-2,4,8-11,14-15H2/t18-/m1/s1.

What are the key properties of 3-(1,3-benzodioxol-5-yl)-1-[(3R)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]propan-1-one?

3-(1,3-benzodioxol-5-yl)-1-[(3R)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]propan-1-one has a molecular weight of 410.47 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,3-benzodioxol-5-yl)-1-[(3R)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 42521512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).