(2S)-1-[1,3-benzodioxol-5-ylmethyl-[(2,3-dimethoxyphenyl)methyl]amino]-3-phenylmethoxypropan-2-ol

C27H31NO6 — CID 93164620

About (2S)-1-[1,3-benzodioxol-5-ylmethyl-[(2,3-dimethoxyphenyl)methyl]amino]-3-phenylmethoxypropan-2-ol

(2S)-1-[1,3-benzodioxol-5-ylmethyl-[(2,3-dimethoxyphenyl)methyl]amino]-3-phenylmethoxypropan-2-ol (PubChem CID 93164620) has the molecular formula C27H31NO6 and a molecular weight of 465.55 g/mol. Its IUPAC name is (2S)-1-[1,3-benzodioxol-5-ylmethyl-[(2,3-dimethoxyphenyl)methyl]amino]-3-phenylmethoxypropan-2-ol.

Molecular Properties

• Compound Name: (2S)-1-[1,3-benzodioxol-5-ylmethyl-[(2,3-dimethoxyphenyl)methyl]amino]-3-phenylmethoxypropan-2-ol
• PubChem CID: 93164620
• Molecular Formula: C27H31NO6
• Molecular Weight: 465.55 g/mol
• Exact Mass: 465.22
• IUPAC Name: (2S)-1-[1,3-benzodioxol-5-ylmethyl-[(2,3-dimethoxyphenyl)methyl]amino]-3-phenylmethoxypropan-2-ol
• SMILES: COc1cccc(CN(Cc2ccc3c(c2)OCO3)C[C@H](O)COCc2ccccc2)c1OC
• InChI: InChI=1S/C27H31NO6/c1-30-25-10-6-9-22(27(25)31-2)15-28(14-21-11-12-24-26(13-21)34-19-33-24)16-23(29)18-32-17-20-7-4-3-5-8-20/h3-13,23,29H,14-19H2,1-2H3/t23-/m0/s1
• InChIKey: QCERPLVYOMCUAO-QHCPKHFHSA-N
• XLogP: 4.01
• TPSA: 69.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.55
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[1,3-benzodioxol-5-ylmethyl-[(2,3-dimethoxyphenyl)methyl]amino]-3-phenylmethoxypropan-2-ol?

The IUPAC name of (2S)-1-[1,3-benzodioxol-5-ylmethyl-[(2,3-dimethoxyphenyl)methyl]amino]-3-phenylmethoxypropan-2-ol (CID 93164620) is (2S)-1-[1,3-benzodioxol-5-ylmethyl-[(2,3-dimethoxyphenyl)methyl]amino]-3-phenylmethoxypropan-2-ol.

What is the SMILES notation for (2S)-1-[1,3-benzodioxol-5-ylmethyl-[(2,3-dimethoxyphenyl)methyl]amino]-3-phenylmethoxypropan-2-ol?

The canonical SMILES for (2S)-1-[1,3-benzodioxol-5-ylmethyl-[(2,3-dimethoxyphenyl)methyl]amino]-3-phenylmethoxypropan-2-ol is COc1cccc(CN(Cc2ccc3c(c2)OCO3)C[C@H](O)COCc2ccccc2)c1OC.

What is the InChIKey of (2S)-1-[1,3-benzodioxol-5-ylmethyl-[(2,3-dimethoxyphenyl)methyl]amino]-3-phenylmethoxypropan-2-ol?

The InChIKey is QCERPLVYOMCUAO-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H31NO6/c1-30-25-10-6-9-22(27(25)31-2)15-28(14-21-11-12-24-26(13-21)34-19-33-24)16-23(29)18-32-17-20-7-4-3-5-8-20/h3-13,23,29H,14-19H2,1-2H3/t23-/m0/s1.

What are the key properties of (2S)-1-[1,3-benzodioxol-5-ylmethyl-[(2,3-dimethoxyphenyl)methyl]amino]-3-phenylmethoxypropan-2-ol?

(2S)-1-[1,3-benzodioxol-5-ylmethyl-[(2,3-dimethoxyphenyl)methyl]amino]-3-phenylmethoxypropan-2-ol has a molecular weight of 465.55 g/mol, XLogP of 4.01, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[1,3-benzodioxol-5-ylmethyl-[(2,3-dimethoxyphenyl)methyl]amino]-3-phenylmethoxypropan-2-ol is sourced from PubChem (CID 93164620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).