1-[10-[3-(dimethylamino)-2-methylpropyl]phenothiazin-2-yl]propan-1-one

C21H26N2OS — CID 23276631

IUPAC1-[10-[3-(dimethylamino)-2-methylpropyl]phenothiazin-2-yl]propan-1-one
SMILESCCC(=O)c1ccc2c(c1)N(CC(C)CN(C)C)c1ccccc1S2
InChIInChI=1S/C21H26N2OS/c1-5-19(24)16-10-11-21-18(12-16)23(14-15(2)13-22(3)4)17-8-6-7-9-20(17)25-21/h6-12,15H,5,13-14H2,1-4H3
InChIKeyHPXVGSNUHBYOGP-UHFFFAOYSA-N
MW354.52 g/mol
LogP5.08
Rot. Bonds6

About 1-[10-[3-(dimethylamino)-2-methylpropyl]phenothiazin-2-yl]propan-1-one

1-[10-[3-(dimethylamino)-2-methylpropyl]phenothiazin-2-yl]propan-1-one (PubChem CID 23276631) has the molecular formula C21H26N2OS and a molecular weight of 354.52 g/mol. Its IUPAC name is 1-[10-[3-(dimethylamino)-2-methylpropyl]phenothiazin-2-yl]propan-1-one.

Molecular Properties

Compound Name1-[10-[3-(dimethylamino)-2-methylpropyl]phenothiazin-2-yl]propan-1-one
PubChem CID23276631
Molecular FormulaC21H26N2OS
Molecular Weight354.52 g/mol
Exact Mass354.18
IUPAC Name1-[10-[3-(dimethylamino)-2-methylpropyl]phenothiazin-2-yl]propan-1-one
SMILESCCC(=O)c1ccc2c(c1)N(CC(C)CN(C)C)c1ccccc1S2
InChIInChI=1S/C21H26N2OS/c1-5-19(24)16-10-11-21-18(12-16)23(14-15(2)13-22(3)4)17-8-6-7-9-20(17)25-21/h6-12,15H,5,13-14H2,1-4H3
InChIKeyHPXVGSNUHBYOGP-UHFFFAOYSA-N
XLogP5.08
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.52
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N,N,2-trimethyl-3-phenothiazin-10-ylpropan-1-amine
CID 15558621
(2R,3R)-2,3-dihydroxybutanedioic acid;bis((2R)-N,N,2-trimethyl-3-phenothiazin-10-ylpropan-1-amine)
CID 91827206
3-(2-chlorophenothiazin-10-yl)-N,N-dimethylpropan-1-amine;1-[10-[3-(dimethylamino)-2-methylpropyl]phenothiazin-2-yl]ethanone;N,N-dimethyl-1-phenothiazin-10-ylpropan-2-amine;N,N-dimethyl-3-phenothiazin-10-ylpropan-1-amine;N,N,2-trimethyl-3-phenothiazin-10-ylpropan-1-amine
CID 159357848
(Z)-but-2-enedioic acid;3-(2-methoxyphenothiazin-10-yl)-N,N,2-trimethylpropan-1-amine
CID 6420056
2,3-dihydroxybutanedioic acid;3-(2-methoxyphenothiazin-10-yl)-N,N,2-trimethylpropan-1-amine
CID 90213954
but-2-enedioic acid;3-(2-methoxyphenothiazin-10-yl)-N,N,2-trimethylpropan-1-amine
CID 53395205
(Z)-but-2-enedioate;1-[10-[3-(dimethylamino)propyl]phenothiazin-2-yl]propan-1-one
CID 20838698
(2R,3R)-2,3-dihydroxybutanedioic acid;2-methyl-3-phenothiazin-10-yl-N,N-bis(trideuteriomethyl)propan-1-amine
CID 162642813
1-[10-[2-(dimethylamino)propyl]phenothiazin-2-yl]propan-2-one
CID 67042165
7-(2-cyanophenothiazin-10-yl)-10-[3-(dimethylamino)-2-methylpropyl]phenothiazine-2-carbonitrile
CID 76901139
4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;(2R)-3-(2-methoxyphenothiazin-10-yl)-N,N,2-trimethylpropan-1-amine
CID 86278646
3-propanoylphenothiazine-10-carboxylic acid
CID 154096158

Frequently Asked Questions

What is the IUPAC name of 1-[10-[3-(dimethylamino)-2-methylpropyl]phenothiazin-2-yl]propan-1-one?
The IUPAC name of 1-[10-[3-(dimethylamino)-2-methylpropyl]phenothiazin-2-yl]propan-1-one (CID 23276631) is 1-[10-[3-(dimethylamino)-2-methylpropyl]phenothiazin-2-yl]propan-1-one.
What is the SMILES notation for 1-[10-[3-(dimethylamino)-2-methylpropyl]phenothiazin-2-yl]propan-1-one?
The canonical SMILES for 1-[10-[3-(dimethylamino)-2-methylpropyl]phenothiazin-2-yl]propan-1-one is CCC(=O)c1ccc2c(c1)N(CC(C)CN(C)C)c1ccccc1S2.
What is the InChIKey of 1-[10-[3-(dimethylamino)-2-methylpropyl]phenothiazin-2-yl]propan-1-one?
The InChIKey is HPXVGSNUHBYOGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2OS/c1-5-19(24)16-10-11-21-18(12-16)23(14-15(2)13-22(3)4)17-8-6-7-9-20(17)25-21/h6-12,15H,5,13-14H2,1-4H3.
What are the key properties of 1-[10-[3-(dimethylamino)-2-methylpropyl]phenothiazin-2-yl]propan-1-one?
1-[10-[3-(dimethylamino)-2-methylpropyl]phenothiazin-2-yl]propan-1-one has a molecular weight of 354.52 g/mol, XLogP of 5.08, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[10-[3-(dimethylamino)-2-methylpropyl]phenothiazin-2-yl]propan-1-one is sourced from PubChem (CID 23276631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).