3-(diethylamino)propyl phenothiazine-10-carboxylate

C20H24N2O2S — CID 44568347

IUPAC3-(diethylamino)propyl phenothiazine-10-carboxylate
SMILESCCN(CC)CCCOC(=O)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C20H24N2O2S/c1-3-21(4-2)14-9-15-24-20(23)22-16-10-5-7-12-18(16)25-19-13-8-6-11-17(19)22/h5-8,10-13H,3-4,9,14-15H2,1-2H3
InChIKeyFPUKGJMTLUQGFZ-UHFFFAOYSA-N
MW356.49 g/mol
LogP5.16
Rot. Bonds6

About 3-(diethylamino)propyl phenothiazine-10-carboxylate

3-(diethylamino)propyl phenothiazine-10-carboxylate (PubChem CID 44568347) has the molecular formula C20H24N2O2S and a molecular weight of 356.49 g/mol. Its IUPAC name is 3-(diethylamino)propyl phenothiazine-10-carboxylate.

Molecular Properties

Compound Name3-(diethylamino)propyl phenothiazine-10-carboxylate
PubChem CID44568347
Molecular FormulaC20H24N2O2S
Molecular Weight356.49 g/mol
Exact Mass356.16
IUPAC Name3-(diethylamino)propyl phenothiazine-10-carboxylate
SMILESCCN(CC)CCCOC(=O)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C20H24N2O2S/c1-3-21(4-2)14-9-15-24-20(23)22-16-10-5-7-12-18(16)25-19-13-8-6-11-17(19)22/h5-8,10-13H,3-4,9,14-15H2,1-2H3
InChIKeyFPUKGJMTLUQGFZ-UHFFFAOYSA-N
XLogP5.16
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.49
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(diethylamino)propyl phenothiazine-10-carboxylate?
The IUPAC name of 3-(diethylamino)propyl phenothiazine-10-carboxylate (CID 44568347) is 3-(diethylamino)propyl phenothiazine-10-carboxylate.
What is the SMILES notation for 3-(diethylamino)propyl phenothiazine-10-carboxylate?
The canonical SMILES for 3-(diethylamino)propyl phenothiazine-10-carboxylate is CCN(CC)CCCOC(=O)N1c2ccccc2Sc2ccccc21.
What is the InChIKey of 3-(diethylamino)propyl phenothiazine-10-carboxylate?
The InChIKey is FPUKGJMTLUQGFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O2S/c1-3-21(4-2)14-9-15-24-20(23)22-16-10-5-7-12-18(16)25-19-13-8-6-11-17(19)22/h5-8,10-13H,3-4,9,14-15H2,1-2H3.
What are the key properties of 3-(diethylamino)propyl phenothiazine-10-carboxylate?
3-(diethylamino)propyl phenothiazine-10-carboxylate has a molecular weight of 356.49 g/mol, XLogP of 5.16, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diethylamino)propyl phenothiazine-10-carboxylate is sourced from PubChem (CID 44568347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).