1-(diethylamino)-3-[2-methoxy-5-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]phenoxy]propan-2-ol

C21H33N3O3S — CID 45169870

About 1-(diethylamino)-3-[2-methoxy-5-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]phenoxy]propan-2-ol

1-(diethylamino)-3-[2-methoxy-5-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]phenoxy]propan-2-ol (PubChem CID 45169870) has the molecular formula C21H33N3O3S and a molecular weight of 407.58 g/mol. Its IUPAC name is 1-(diethylamino)-3-[2-methoxy-5-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]phenoxy]propan-2-ol.

Molecular Properties

• Compound Name: 1-(diethylamino)-3-[2-methoxy-5-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]phenoxy]propan-2-ol
• PubChem CID: 45169870
• Molecular Formula: C21H33N3O3S
• Molecular Weight: 407.58 g/mol
• Exact Mass: 407.22
• IUPAC Name: 1-(diethylamino)-3-[2-methoxy-5-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]phenoxy]propan-2-ol
• SMILES: CCN(CC)CC(O)COc1cc(CN(C)Cc2csc(C)n2)ccc1OC
• InChI: InChI=1S/C21H33N3O3S/c1-6-24(7-2)13-19(25)14-27-21-10-17(8-9-20(21)26-5)11-23(4)12-18-15-28-16(3)22-18/h8-10,15,19,25H,6-7,11-14H2,1-5H3
• InChIKey: HQBAADVNHOXDKC-UHFFFAOYSA-N
• XLogP: 3.17
• TPSA: 58.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.58
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(diethylamino)-3-[2-methoxy-5-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]phenoxy]propan-2-ol?

The IUPAC name of 1-(diethylamino)-3-[2-methoxy-5-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]phenoxy]propan-2-ol (CID 45169870) is 1-(diethylamino)-3-[2-methoxy-5-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]phenoxy]propan-2-ol.

What is the SMILES notation for 1-(diethylamino)-3-[2-methoxy-5-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]phenoxy]propan-2-ol?

The canonical SMILES for 1-(diethylamino)-3-[2-methoxy-5-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]phenoxy]propan-2-ol is CCN(CC)CC(O)COc1cc(CN(C)Cc2csc(C)n2)ccc1OC.

What is the InChIKey of 1-(diethylamino)-3-[2-methoxy-5-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]phenoxy]propan-2-ol?

The InChIKey is HQBAADVNHOXDKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O3S/c1-6-24(7-2)13-19(25)14-27-21-10-17(8-9-20(21)26-5)11-23(4)12-18-15-28-16(3)22-18/h8-10,15,19,25H,6-7,11-14H2,1-5H3.

What are the key properties of 1-(diethylamino)-3-[2-methoxy-5-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]phenoxy]propan-2-ol?

1-(diethylamino)-3-[2-methoxy-5-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]phenoxy]propan-2-ol has a molecular weight of 407.58 g/mol, XLogP of 3.17, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(diethylamino)-3-[2-methoxy-5-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]phenoxy]propan-2-ol is sourced from PubChem (CID 45169870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).