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

C20H27NO5 — CID 93161879

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

(2S)-1-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-3-propan-2-yloxypropan-2-ol (PubChem CID 93161879) has the molecular formula C20H27NO5 and a molecular weight of 361.44 g/mol. Its IUPAC name is (2S)-1-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-3-propan-2-yloxypropan-2-ol.

Molecular Properties

• Compound Name: (2S)-1-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-3-propan-2-yloxypropan-2-ol
• PubChem CID: 93161879
• Molecular Formula: C20H27NO5
• Molecular Weight: 361.44 g/mol
• Exact Mass: 361.19
• IUPAC Name: (2S)-1-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-3-propan-2-yloxypropan-2-ol
• SMILES: Cc1ccc(CN(Cc2ccc3c(c2)OCO3)C[C@H](O)COC(C)C)o1
• InChI: InChI=1S/C20H27NO5/c1-14(2)23-12-17(22)10-21(11-18-6-4-15(3)26-18)9-16-5-7-19-20(8-16)25-13-24-19/h4-8,14,17,22H,9-13H2,1-3H3/t17-/m0/s1
• InChIKey: DMVZYGGSZVSPCB-KRWDZBQOSA-N
• XLogP: 3.10
• TPSA: 64.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	361.44
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2S)-1-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-3-propan-2-yloxypropan-2-ol (CID 93161879) is (2S)-1-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-3-propan-2-yloxypropan-2-ol.

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

The canonical SMILES for (2S)-1-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-3-propan-2-yloxypropan-2-ol is Cc1ccc(CN(Cc2ccc3c(c2)OCO3)C[C@H](O)COC(C)C)o1.

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

The InChIKey is DMVZYGGSZVSPCB-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H27NO5/c1-14(2)23-12-17(22)10-21(11-18-6-4-15(3)26-18)9-16-5-7-19-20(8-16)25-13-24-19/h4-8,14,17,22H,9-13H2,1-3H3/t17-/m0/s1.

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

(2S)-1-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-3-propan-2-yloxypropan-2-ol has a molecular weight of 361.44 g/mol, XLogP of 3.10, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-3-propan-2-yloxypropan-2-ol is sourced from PubChem (CID 93161879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).