3-(diethylamino)-2-methyl-1-phenothiazin-10-ylbutan-1-one

C21H26N2OS — CID 3029960

IUPAC3-(diethylamino)-2-methyl-1-phenothiazin-10-ylbutan-1-one
SMILESCCN(CC)C(C)C(C)C(=O)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C21H26N2OS/c1-5-22(6-2)16(4)15(3)21(24)23-17-11-7-9-13-19(17)25-20-14-10-8-12-18(20)23/h7-16H,5-6H2,1-4H3
InChIKeyPMATVKIFMHQZOI-UHFFFAOYSA-N
MW354.52 g/mol
LogP5.18
Rot. Bonds5

About 3-(diethylamino)-2-methyl-1-phenothiazin-10-ylbutan-1-one

3-(diethylamino)-2-methyl-1-phenothiazin-10-ylbutan-1-one (PubChem CID 3029960) has the molecular formula C21H26N2OS and a molecular weight of 354.52 g/mol. Its IUPAC name is 3-(diethylamino)-2-methyl-1-phenothiazin-10-ylbutan-1-one.

Molecular Properties

Compound Name3-(diethylamino)-2-methyl-1-phenothiazin-10-ylbutan-1-one
PubChem CID3029960
Molecular FormulaC21H26N2OS
Molecular Weight354.52 g/mol
Exact Mass354.18
IUPAC Name3-(diethylamino)-2-methyl-1-phenothiazin-10-ylbutan-1-one
SMILESCCN(CC)C(C)C(C)C(=O)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C21H26N2OS/c1-5-22(6-2)16(4)15(3)21(24)23-17-11-7-9-13-19(17)25-20-14-10-8-12-18(20)23/h7-16H,5-6H2,1-4H3
InChIKeyPMATVKIFMHQZOI-UHFFFAOYSA-N
XLogP5.18
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.52
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(diethylamino)-2-methyl-1-phenothiazin-10-ylbutan-1-one?
The IUPAC name of 3-(diethylamino)-2-methyl-1-phenothiazin-10-ylbutan-1-one (CID 3029960) is 3-(diethylamino)-2-methyl-1-phenothiazin-10-ylbutan-1-one.
What is the SMILES notation for 3-(diethylamino)-2-methyl-1-phenothiazin-10-ylbutan-1-one?
The canonical SMILES for 3-(diethylamino)-2-methyl-1-phenothiazin-10-ylbutan-1-one is CCN(CC)C(C)C(C)C(=O)N1c2ccccc2Sc2ccccc21.
What is the InChIKey of 3-(diethylamino)-2-methyl-1-phenothiazin-10-ylbutan-1-one?
The InChIKey is PMATVKIFMHQZOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2OS/c1-5-22(6-2)16(4)15(3)21(24)23-17-11-7-9-13-19(17)25-20-14-10-8-12-18(20)23/h7-16H,5-6H2,1-4H3.
What are the key properties of 3-(diethylamino)-2-methyl-1-phenothiazin-10-ylbutan-1-one?
3-(diethylamino)-2-methyl-1-phenothiazin-10-ylbutan-1-one has a molecular weight of 354.52 g/mol, XLogP of 5.18, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diethylamino)-2-methyl-1-phenothiazin-10-ylbutan-1-one is sourced from PubChem (CID 3029960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).