1-(4-methoxyanilino)-3-phenothiazin-10-ylpropan-2-ol

C22H22N2O2S — CID 2897582

IUPAC1-(4-methoxyanilino)-3-phenothiazin-10-ylpropan-2-ol
SMILESCOc1ccc(NCC(O)CN2c3ccccc3Sc3ccccc32)cc1
InChIInChI=1S/C22H22N2O2S/c1-26-18-12-10-16(11-13-18)23-14-17(25)15-24-19-6-2-4-8-21(19)27-22-9-5-3-7-20(22)24/h2-13,17,23,25H,14-15H2,1H3
InChIKeyPJFYFRZNPSENRP-UHFFFAOYSA-N
MW378.50 g/mol
LogP4.77
Rot. Bonds6

About 1-(4-methoxyanilino)-3-phenothiazin-10-ylpropan-2-ol

1-(4-methoxyanilino)-3-phenothiazin-10-ylpropan-2-ol (PubChem CID 2897582) has the molecular formula C22H22N2O2S and a molecular weight of 378.50 g/mol. Its IUPAC name is 1-(4-methoxyanilino)-3-phenothiazin-10-ylpropan-2-ol.

Molecular Properties

Compound Name1-(4-methoxyanilino)-3-phenothiazin-10-ylpropan-2-ol
PubChem CID2897582
Molecular FormulaC22H22N2O2S
Molecular Weight378.50 g/mol
Exact Mass378.14
IUPAC Name1-(4-methoxyanilino)-3-phenothiazin-10-ylpropan-2-ol
SMILESCOc1ccc(NCC(O)CN2c3ccccc3Sc3ccccc32)cc1
InChIInChI=1S/C22H22N2O2S/c1-26-18-12-10-16(11-13-18)23-14-17(25)15-24-19-6-2-4-8-21(19)27-22-9-5-3-7-20(22)24/h2-13,17,23,25H,14-15H2,1H3
InChIKeyPJFYFRZNPSENRP-UHFFFAOYSA-N
XLogP4.77
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'het_thio_666_A(13)', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-(4-methoxyanilino)-3-phenothiazin-10-ylpropan-2-ol
CID 1186401
1-phenothiazin-10-yl-3-(4-propan-2-ylanilino)propan-2-ol;hydrochloride
CID 18593399
2-[2-hydroxy-3-(4-methoxyanilino)propyl]isoindole-1,3-dione
CID 171988818
(2S)-2-[[(2R)-2-hydroxy-3-phenothiazin-10-ylpropyl]amino]butan-1-ol
CID 881872
(2R)-3-(2-methoxyphenothiazin-10-yl)-N,2-dimethylpropan-1-amine;hydrochloride
CID 57347647
1-(2,3-dimethylindol-1-yl)-3-(4-methoxyanilino)propan-2-ol
CID 2896322
1-(4-methoxyanilino)-3-(4-methoxyphenoxy)propan-2-ol
CID 16800318
1-(cyclopentylamino)-3-phenothiazin-10-ylpropan-2-ol
CID 23819908
1-anilino-3-(4-methoxyphenoxy)propan-2-ol
CID 45153561
4-[2-(4-methoxyphenyl)tetrazol-5-yl]-1-[2-[[(1R)-1-phenylethyl]amino]phenothiazin-10-yl]butan-2-ol
CID 71713158
1-(4-methoxyanilino)-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 60901883
1-(4-chlorophenoxy)-3-(4-methoxyanilino)propan-2-ol
CID 23856239

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyanilino)-3-phenothiazin-10-ylpropan-2-ol?
The IUPAC name of 1-(4-methoxyanilino)-3-phenothiazin-10-ylpropan-2-ol (CID 2897582) is 1-(4-methoxyanilino)-3-phenothiazin-10-ylpropan-2-ol.
What is the SMILES notation for 1-(4-methoxyanilino)-3-phenothiazin-10-ylpropan-2-ol?
The canonical SMILES for 1-(4-methoxyanilino)-3-phenothiazin-10-ylpropan-2-ol is COc1ccc(NCC(O)CN2c3ccccc3Sc3ccccc32)cc1.
What is the InChIKey of 1-(4-methoxyanilino)-3-phenothiazin-10-ylpropan-2-ol?
The InChIKey is PJFYFRZNPSENRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O2S/c1-26-18-12-10-16(11-13-18)23-14-17(25)15-24-19-6-2-4-8-21(19)27-22-9-5-3-7-20(22)24/h2-13,17,23,25H,14-15H2,1H3.
What are the key properties of 1-(4-methoxyanilino)-3-phenothiazin-10-ylpropan-2-ol?
1-(4-methoxyanilino)-3-phenothiazin-10-ylpropan-2-ol has a molecular weight of 378.50 g/mol, XLogP of 4.77, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyanilino)-3-phenothiazin-10-ylpropan-2-ol is sourced from PubChem (CID 2897582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).