1-[[1-(3,4-dimethoxyphenyl)-2-methylpropan-2-yl]amino]-3-[4-(5-thiophen-2-yl-1H-imidazol-2-yl)phenoxy]propan-2-ol

C28H33N3O4S — CID 13157382

About 1-[[1-(3,4-dimethoxyphenyl)-2-methylpropan-2-yl]amino]-3-[4-(5-thiophen-2-yl-1H-imidazol-2-yl)phenoxy]propan-2-ol

1-[[1-(3,4-dimethoxyphenyl)-2-methylpropan-2-yl]amino]-3-[4-(5-thiophen-2-yl-1H-imidazol-2-yl)phenoxy]propan-2-ol (PubChem CID 13157382) has the molecular formula C28H33N3O4S and a molecular weight of 507.66 g/mol. Its IUPAC name is 1-[[1-(3,4-dimethoxyphenyl)-2-methylpropan-2-yl]amino]-3-[4-(5-thiophen-2-yl-1H-imidazol-2-yl)phenoxy]propan-2-ol.

Molecular Properties

• Compound Name: 1-[[1-(3,4-dimethoxyphenyl)-2-methylpropan-2-yl]amino]-3-[4-(5-thiophen-2-yl-1H-imidazol-2-yl)phenoxy]propan-2-ol
• PubChem CID: 13157382
• Molecular Formula: C28H33N3O4S
• Molecular Weight: 507.66 g/mol
• Exact Mass: 507.22
• IUPAC Name: 1-[[1-(3,4-dimethoxyphenyl)-2-methylpropan-2-yl]amino]-3-[4-(5-thiophen-2-yl-1H-imidazol-2-yl)phenoxy]propan-2-ol
• SMILES: COc1ccc(CC(C)(C)NCC(O)COc2ccc(-c3ncc(-c4cccs4)[nH]3)cc2)cc1OC
• InChI: InChI=1S/C28H33N3O4S/c1-28(2,15-19-7-12-24(33-3)25(14-19)34-4)30-16-21(32)18-35-22-10-8-20(9-11-22)27-29-17-23(31-27)26-6-5-13-36-26/h5-14,17,21,30,32H,15-16,18H2,1-4H3,(H,29,31)
• InChIKey: GHOOLNQEESNSKW-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 88.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.66
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(3,4-dimethoxyphenyl)-2-methylpropan-2-yl]amino]-3-[4-(5-thiophen-2-yl-1H-imidazol-2-yl)phenoxy]propan-2-ol?

The IUPAC name of 1-[[1-(3,4-dimethoxyphenyl)-2-methylpropan-2-yl]amino]-3-[4-(5-thiophen-2-yl-1H-imidazol-2-yl)phenoxy]propan-2-ol (CID 13157382) is 1-[[1-(3,4-dimethoxyphenyl)-2-methylpropan-2-yl]amino]-3-[4-(5-thiophen-2-yl-1H-imidazol-2-yl)phenoxy]propan-2-ol.

What is the SMILES notation for 1-[[1-(3,4-dimethoxyphenyl)-2-methylpropan-2-yl]amino]-3-[4-(5-thiophen-2-yl-1H-imidazol-2-yl)phenoxy]propan-2-ol?

The canonical SMILES for 1-[[1-(3,4-dimethoxyphenyl)-2-methylpropan-2-yl]amino]-3-[4-(5-thiophen-2-yl-1H-imidazol-2-yl)phenoxy]propan-2-ol is COc1ccc(CC(C)(C)NCC(O)COc2ccc(-c3ncc(-c4cccs4)[nH]3)cc2)cc1OC.

What is the InChIKey of 1-[[1-(3,4-dimethoxyphenyl)-2-methylpropan-2-yl]amino]-3-[4-(5-thiophen-2-yl-1H-imidazol-2-yl)phenoxy]propan-2-ol?

The InChIKey is GHOOLNQEESNSKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O4S/c1-28(2,15-19-7-12-24(33-3)25(14-19)34-4)30-16-21(32)18-35-22-10-8-20(9-11-22)27-29-17-23(31-27)26-6-5-13-36-26/h5-14,17,21,30,32H,15-16,18H2,1-4H3,(H,29,31).

What are the key properties of 1-[[1-(3,4-dimethoxyphenyl)-2-methylpropan-2-yl]amino]-3-[4-(5-thiophen-2-yl-1H-imidazol-2-yl)phenoxy]propan-2-ol?

1-[[1-(3,4-dimethoxyphenyl)-2-methylpropan-2-yl]amino]-3-[4-(5-thiophen-2-yl-1H-imidazol-2-yl)phenoxy]propan-2-ol has a molecular weight of 507.66 g/mol, XLogP of 5.17, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[1-(3,4-dimethoxyphenyl)-2-methylpropan-2-yl]amino]-3-[4-(5-thiophen-2-yl-1H-imidazol-2-yl)phenoxy]propan-2-ol is sourced from PubChem (CID 13157382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).