3-(dibutylamino)-7-methoxyphenothiazine-10-carboxylic acid

C22H28N2O3S — CID 134285179

IUPAC3-(dibutylamino)-7-methoxyphenothiazine-10-carboxylic acid
SMILESCCCCN(CCCC)c1ccc2c(c1)Sc1cc(OC)ccc1N2C(=O)O
InChIInChI=1S/C22H28N2O3S/c1-4-6-12-23(13-7-5-2)16-8-10-18-20(14-16)28-21-15-17(27-3)9-11-19(21)24(18)22(25)26/h8-11,14-15H,4-7,12-13H2,1-3H3,(H,25,26)
InChIKeyJFXRTAFENSAATP-UHFFFAOYSA-N
MW400.54 g/mol
LogP6.38
Rot. Bonds8

About 3-(dibutylamino)-7-methoxyphenothiazine-10-carboxylic acid

3-(dibutylamino)-7-methoxyphenothiazine-10-carboxylic acid (PubChem CID 134285179) has the molecular formula C22H28N2O3S and a molecular weight of 400.54 g/mol. Its IUPAC name is 3-(dibutylamino)-7-methoxyphenothiazine-10-carboxylic acid.

Molecular Properties

Compound Name3-(dibutylamino)-7-methoxyphenothiazine-10-carboxylic acid
PubChem CID134285179
Molecular FormulaC22H28N2O3S
Molecular Weight400.54 g/mol
Exact Mass400.18
IUPAC Name3-(dibutylamino)-7-methoxyphenothiazine-10-carboxylic acid
SMILESCCCCN(CCCC)c1ccc2c(c1)Sc1cc(OC)ccc1N2C(=O)O
InChIInChI=1S/C22H28N2O3S/c1-4-6-12-23(13-7-5-2)16-8-10-18-20(14-16)28-21-15-17(27-3)9-11-19(21)24(18)22(25)26/h8-11,14-15H,4-7,12-13H2,1-3H3,(H,25,26)
InChIKeyJFXRTAFENSAATP-UHFFFAOYSA-N
XLogP6.38
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.54
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-butyl-7-methoxy-N-pentadecyl-10-prop-1-en-2-ylphenothiazin-3-amine
CID 142295058
[3,7-bis(dibutylamino)phenothiazin-10-yl]-(4-chlorophenyl)methanone
CID 23375105
3-N,3-N,7-N,7-N-tetrakis[2,2-bis(4-methoxyphenyl)ethenyl]-10-pentylphenothiazine-3,7-diamine
CID 139339353
3-N,3-N,7-N,7-N-tetrabutyl-10H-phenothiazine-3,7-diamine
CID 21441331
N-butyl-2-chloro-4-methoxy-N-(4-methoxyphenyl)benzamide
CID 165388260
4-(dibutylamino)-2-fluorobenzoic acid
CID 113319789
3-(4-methoxy-N-pentylanilino)-2-methylpropanoic acid
CID 82318188
3-(3-methoxy-N-pentylanilino)-2-methylpropanoic acid
CID 82318197
N,N-dibutyl-10H-phenothiazin-3-amine
CID 68756798
2-imidazol-1-yl-1-(3-methoxyphenothiazin-10-yl)ethanone
CID 20569761
N,N-dibutyl-4-phenoxyaniline
CID 70287986
3,7-bis(dimethylamino)phenothiazine-10-carbonyl chloride
CID 23558007

Frequently Asked Questions

What is the IUPAC name of 3-(dibutylamino)-7-methoxyphenothiazine-10-carboxylic acid?
The IUPAC name of 3-(dibutylamino)-7-methoxyphenothiazine-10-carboxylic acid (CID 134285179) is 3-(dibutylamino)-7-methoxyphenothiazine-10-carboxylic acid.
What is the SMILES notation for 3-(dibutylamino)-7-methoxyphenothiazine-10-carboxylic acid?
The canonical SMILES for 3-(dibutylamino)-7-methoxyphenothiazine-10-carboxylic acid is CCCCN(CCCC)c1ccc2c(c1)Sc1cc(OC)ccc1N2C(=O)O.
What is the InChIKey of 3-(dibutylamino)-7-methoxyphenothiazine-10-carboxylic acid?
The InChIKey is JFXRTAFENSAATP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3S/c1-4-6-12-23(13-7-5-2)16-8-10-18-20(14-16)28-21-15-17(27-3)9-11-19(21)24(18)22(25)26/h8-11,14-15H,4-7,12-13H2,1-3H3,(H,25,26).
What are the key properties of 3-(dibutylamino)-7-methoxyphenothiazine-10-carboxylic acid?
3-(dibutylamino)-7-methoxyphenothiazine-10-carboxylic acid has a molecular weight of 400.54 g/mol, XLogP of 6.38, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dibutylamino)-7-methoxyphenothiazine-10-carboxylic acid is sourced from PubChem (CID 134285179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).