1-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-3-phenoxypropan-2-ol

C23H25NO5 — CID 42682239

About 1-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-3-phenoxypropan-2-ol

1-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-3-phenoxypropan-2-ol (PubChem CID 42682239) has the molecular formula C23H25NO5 and a molecular weight of 395.46 g/mol. Its IUPAC name is 1-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-3-phenoxypropan-2-ol.

Molecular Properties

• Compound Name: 1-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-3-phenoxypropan-2-ol
• PubChem CID: 42682239
• Molecular Formula: C23H25NO5
• Molecular Weight: 395.46 g/mol
• Exact Mass: 395.17
• IUPAC Name: 1-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-3-phenoxypropan-2-ol
• SMILES: Cc1ccc(CN(Cc2ccc3c(c2)OCO3)CC(O)COc2ccccc2)o1
• InChI: InChI=1S/C23H25NO5/c1-17-7-9-21(29-17)14-24(12-18-8-10-22-23(11-18)28-16-27-22)13-19(25)15-26-20-5-3-2-4-6-20/h2-11,19,25H,12-16H2,1H3
• InChIKey: OBCQQUNHBKNZJQ-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 64.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	395.46
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-3-phenoxypropan-2-ol?

The IUPAC name of 1-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-3-phenoxypropan-2-ol (CID 42682239) is 1-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-3-phenoxypropan-2-ol.

What is the SMILES notation for 1-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-3-phenoxypropan-2-ol?

The canonical SMILES for 1-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-3-phenoxypropan-2-ol is Cc1ccc(CN(Cc2ccc3c(c2)OCO3)CC(O)COc2ccccc2)o1.

What is the InChIKey of 1-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-3-phenoxypropan-2-ol?

The InChIKey is OBCQQUNHBKNZJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO5/c1-17-7-9-21(29-17)14-24(12-18-8-10-22-23(11-18)28-16-27-22)13-19(25)15-26-20-5-3-2-4-6-20/h2-11,19,25H,12-16H2,1H3.

What are the key properties of 1-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-3-phenoxypropan-2-ol?

1-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-3-phenoxypropan-2-ol has a molecular weight of 395.46 g/mol, XLogP of 3.76, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-3-phenoxypropan-2-ol is sourced from PubChem (CID 42682239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).