About 3-[4-[2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethoxy]phenoxy]-N-propan-2-ylpropan-1-amine
3-[4-[2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethoxy]phenoxy]-N-propan-2-ylpropan-1-amine (PubChem CID 13338450) has the molecular formula C33H43ClN4O2S
and a molecular weight of 595.25 g/mol. Its IUPAC name is 3-[4-[2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethoxy]phenoxy]-N-propan-2-ylpropan-1-amine.
Molecular Properties
| Compound Name | 3-[4-[2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethoxy]phenoxy]-N-propan-2-ylpropan-1-amine |
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| PubChem CID | 13338450 |
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| Molecular Formula | C33H43ClN4O2S |
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| Molecular Weight | 595.25 g/mol |
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| Exact Mass | 594.28 |
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| IUPAC Name | 3-[4-[2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethoxy]phenoxy]-N-propan-2-ylpropan-1-amine |
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| SMILES | CC(C)NCCCOc1ccc(OCCN2CCN(CCCN3c4ccccc4Sc4ccc(Cl)cc43)CC2)cc1 |
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| InChI | InChI=1S/C33H43ClN4O2S/c1-26(2)35-15-5-23-39-28-10-12-29(13-11-28)40-24-22-37-20-18-36(19-21-37)16-6-17-38-30-7-3-4-8-32(30)41-33-14-9-27(34)25-31(33)38/h3-4,7-14,25-26,35H,5-6,15-24H2,1-2H3 |
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| InChIKey | RRAFYEFSRORKCM-UHFFFAOYSA-N |
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| XLogP | 6.80 |
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| TPSA | 40.21 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 595.25 |
| LogP ≤ 5 | 6.80 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[4-[2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethoxy]phenoxy]-N-propan-2-ylpropan-1-amine?
The IUPAC name of 3-[4-[2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethoxy]phenoxy]-N-propan-2-ylpropan-1-amine (CID 13338450) is 3-[4-[2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethoxy]phenoxy]-N-propan-2-ylpropan-1-amine.
What is the SMILES notation for 3-[4-[2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethoxy]phenoxy]-N-propan-2-ylpropan-1-amine?
The canonical SMILES for 3-[4-[2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethoxy]phenoxy]-N-propan-2-ylpropan-1-amine is CC(C)NCCCOc1ccc(OCCN2CCN(CCCN3c4ccccc4Sc4ccc(Cl)cc43)CC2)cc1.
What is the InChIKey of 3-[4-[2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethoxy]phenoxy]-N-propan-2-ylpropan-1-amine?
The InChIKey is RRAFYEFSRORKCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43ClN4O2S/c1-26(2)35-15-5-23-39-28-10-12-29(13-11-28)40-24-22-37-20-18-36(19-21-37)16-6-17-38-30-7-3-4-8-32(30)41-33-14-9-27(34)25-31(33)38/h3-4,7-14,25-26,35H,5-6,15-24H2,1-2H3.
What are the key properties of 3-[4-[2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethoxy]phenoxy]-N-propan-2-ylpropan-1-amine?
3-[4-[2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethoxy]phenoxy]-N-propan-2-ylpropan-1-amine has a molecular weight of 595.25 g/mol, XLogP of 6.80, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethoxy]phenoxy]-N-propan-2-ylpropan-1-amine is sourced from PubChem (CID 13338450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).