1-[1,3-benzodioxol-5-ylmethyl-[(5-methylthiophen-2-yl)methyl]amino]-3-(2-methylphenoxy)propan-2-ol

C24H27NO4S — CID 46007487

About 1-[1,3-benzodioxol-5-ylmethyl-[(5-methylthiophen-2-yl)methyl]amino]-3-(2-methylphenoxy)propan-2-ol

1-[1,3-benzodioxol-5-ylmethyl-[(5-methylthiophen-2-yl)methyl]amino]-3-(2-methylphenoxy)propan-2-ol (PubChem CID 46007487) has the molecular formula C24H27NO4S and a molecular weight of 425.55 g/mol. Its IUPAC name is 1-[1,3-benzodioxol-5-ylmethyl-[(5-methylthiophen-2-yl)methyl]amino]-3-(2-methylphenoxy)propan-2-ol.

Molecular Properties

• Compound Name: 1-[1,3-benzodioxol-5-ylmethyl-[(5-methylthiophen-2-yl)methyl]amino]-3-(2-methylphenoxy)propan-2-ol
• PubChem CID: 46007487
• Molecular Formula: C24H27NO4S
• Molecular Weight: 425.55 g/mol
• Exact Mass: 425.17
• IUPAC Name: 1-[1,3-benzodioxol-5-ylmethyl-[(5-methylthiophen-2-yl)methyl]amino]-3-(2-methylphenoxy)propan-2-ol
• SMILES: Cc1ccc(CN(Cc2ccc3c(c2)OCO3)CC(O)COc2ccccc2C)s1
• InChI: InChI=1S/C24H27NO4S/c1-17-5-3-4-6-22(17)27-15-20(26)13-25(14-21-9-7-18(2)30-21)12-19-8-10-23-24(11-19)29-16-28-23/h3-11,20,26H,12-16H2,1-2H3
• InChIKey: OAGUIYUCSFWQTF-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 51.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.55
LogP ≤ 5	4.54
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-methylthiophen-2-yl)methyl]amino]-3-(2-methylphenoxy)propan-2-ol?

The IUPAC name of 1-[1,3-benzodioxol-5-ylmethyl-[(5-methylthiophen-2-yl)methyl]amino]-3-(2-methylphenoxy)propan-2-ol (CID 46007487) is 1-[1,3-benzodioxol-5-ylmethyl-[(5-methylthiophen-2-yl)methyl]amino]-3-(2-methylphenoxy)propan-2-ol.

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

The canonical SMILES for 1-[1,3-benzodioxol-5-ylmethyl-[(5-methylthiophen-2-yl)methyl]amino]-3-(2-methylphenoxy)propan-2-ol is Cc1ccc(CN(Cc2ccc3c(c2)OCO3)CC(O)COc2ccccc2C)s1.

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

The InChIKey is OAGUIYUCSFWQTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO4S/c1-17-5-3-4-6-22(17)27-15-20(26)13-25(14-21-9-7-18(2)30-21)12-19-8-10-23-24(11-19)29-16-28-23/h3-11,20,26H,12-16H2,1-2H3.

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

1-[1,3-benzodioxol-5-ylmethyl-[(5-methylthiophen-2-yl)methyl]amino]-3-(2-methylphenoxy)propan-2-ol has a molecular weight of 425.55 g/mol, XLogP of 4.54, 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-methylthiophen-2-yl)methyl]amino]-3-(2-methylphenoxy)propan-2-ol is sourced from PubChem (CID 46007487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).