1-[4-[2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethoxy]phenoxy]-1-[ethyl(methyl)amino]propan-2-ol

C33H43ClN4O3S — CID 70523190

About 1-[4-[2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethoxy]phenoxy]-1-[ethyl(methyl)amino]propan-2-ol

1-[4-[2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethoxy]phenoxy]-1-[ethyl(methyl)amino]propan-2-ol (PubChem CID 70523190) has the molecular formula C33H43ClN4O3S and a molecular weight of 611.25 g/mol. Its IUPAC name is 1-[4-[2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethoxy]phenoxy]-1-[ethyl(methyl)amino]propan-2-ol.

Molecular Properties

• Compound Name: 1-[4-[2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethoxy]phenoxy]-1-[ethyl(methyl)amino]propan-2-ol
• PubChem CID: 70523190
• Molecular Formula: C33H43ClN4O3S
• Molecular Weight: 611.25 g/mol
• Exact Mass: 610.27
• IUPAC Name: 1-[4-[2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethoxy]phenoxy]-1-[ethyl(methyl)amino]propan-2-ol
• SMILES: CCN(C)C(Oc1ccc(OCCN2CCN(CCCN3c4ccccc4Sc4ccc(Cl)cc43)CC2)cc1)C(C)O
• InChI: InChI=1S/C33H43ClN4O3S/c1-4-35(3)33(25(2)39)41-28-13-11-27(12-14-28)40-23-22-37-20-18-36(19-21-37)16-7-17-38-29-8-5-6-9-31(29)42-32-15-10-26(34)24-30(32)38/h5-6,8-15,24-25,33,39H,4,7,16-23H2,1-3H3
• InChIKey: XEQQIUVNVOPDCN-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 51.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.25
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethoxy]phenoxy]-1-[ethyl(methyl)amino]propan-2-ol?

The IUPAC name of 1-[4-[2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethoxy]phenoxy]-1-[ethyl(methyl)amino]propan-2-ol (CID 70523190) is 1-[4-[2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethoxy]phenoxy]-1-[ethyl(methyl)amino]propan-2-ol.

What is the SMILES notation for 1-[4-[2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethoxy]phenoxy]-1-[ethyl(methyl)amino]propan-2-ol?

The canonical SMILES for 1-[4-[2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethoxy]phenoxy]-1-[ethyl(methyl)amino]propan-2-ol is CCN(C)C(Oc1ccc(OCCN2CCN(CCCN3c4ccccc4Sc4ccc(Cl)cc43)CC2)cc1)C(C)O.

What is the InChIKey of 1-[4-[2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethoxy]phenoxy]-1-[ethyl(methyl)amino]propan-2-ol?

The InChIKey is XEQQIUVNVOPDCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43ClN4O3S/c1-4-35(3)33(25(2)39)41-28-13-11-27(12-14-28)40-23-22-37-20-18-36(19-21-37)16-7-17-38-29-8-5-6-9-31(29)42-32-15-10-26(34)24-30(32)38/h5-6,8-15,24-25,33,39H,4,7,16-23H2,1-3H3.

What are the key properties of 1-[4-[2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethoxy]phenoxy]-1-[ethyl(methyl)amino]propan-2-ol?

1-[4-[2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethoxy]phenoxy]-1-[ethyl(methyl)amino]propan-2-ol has a molecular weight of 611.25 g/mol, XLogP of 6.07, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethoxy]phenoxy]-1-[ethyl(methyl)amino]propan-2-ol is sourced from PubChem (CID 70523190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).