1-[[4-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]methyl-(2-hydroxyethyl)amino]-3-phenothiazin-10-ylpropan-2-ol

C29H37N3O4S — CID 132780782

IUPAC1-[[4-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]methyl-(2-hydroxyethyl)amino]-3-phenothiazin-10-ylpropan-2-ol
SMILESCOc1cc(CN(CCO)CC(O)CN2c3ccccc3Sc3ccccc32)ccc1OCCN(C)C
InChIInChI=1S/C29H37N3O4S/c1-30(2)15-17-36-26-13-12-22(18-27(26)35-3)19-31(14-16-33)20-23(34)21-32-24-8-4-6-10-28(24)37-29-11-7-5-9-25(29)32/h4-13,18,23,33-34H,14-17,19-21H2,1-3H3
InChIKeyZLDFNMYIRFDRTQ-UHFFFAOYSA-N
MW523.70 g/mol
LogP4.09
Rot. Bonds13

About 1-[[4-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]methyl-(2-hydroxyethyl)amino]-3-phenothiazin-10-ylpropan-2-ol

1-[[4-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]methyl-(2-hydroxyethyl)amino]-3-phenothiazin-10-ylpropan-2-ol (PubChem CID 132780782) has the molecular formula C29H37N3O4S and a molecular weight of 523.70 g/mol. Its IUPAC name is 1-[[4-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]methyl-(2-hydroxyethyl)amino]-3-phenothiazin-10-ylpropan-2-ol.

Molecular Properties

Compound Name1-[[4-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]methyl-(2-hydroxyethyl)amino]-3-phenothiazin-10-ylpropan-2-ol
PubChem CID132780782
Molecular FormulaC29H37N3O4S
Molecular Weight523.70 g/mol
Exact Mass523.25
IUPAC Name1-[[4-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]methyl-(2-hydroxyethyl)amino]-3-phenothiazin-10-ylpropan-2-ol
SMILESCOc1cc(CN(CCO)CC(O)CN2c3ccccc3Sc3ccccc32)ccc1OCCN(C)C
InChIInChI=1S/C29H37N3O4S/c1-30(2)15-17-36-26-13-12-22(18-27(26)35-3)19-31(14-16-33)20-23(34)21-32-24-8-4-6-10-28(24)37-29-11-7-5-9-25(29)32/h4-13,18,23,33-34H,14-17,19-21H2,1-3H3
InChIKeyZLDFNMYIRFDRTQ-UHFFFAOYSA-N
XLogP4.09
TPSA68.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.70
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[2-hydroxyethyl-[[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]methyl]amino]-3-phenothiazin-10-ylpropan-2-ol
CID 132781120
(2R)-1-carbazol-9-yl-3-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl-(3-hydroxypropyl)amino]propan-2-ol
CID 129455263
2-[[3-[2-(1,1-difluoroethyl)phenothiazin-10-yl]-2-hydroxypropyl]-(2-hydroxyethyl)amino]ethyl hypoiodite
CID 170106732
1-[[4-[3-(dimethylamino)propoxy]-3-methoxyphenyl]methyl-methylamino]-3-indol-1-ylpropan-2-ol
CID 132778798
(2S)-1-carbazol-9-yl-3-[2-methoxyethyl-[[4-methoxy-3-(2-methoxyethoxy)phenyl]methyl]amino]propan-2-ol
CID 129454400
(2S)-1-[benzyl(2-hydroxyethyl)amino]-3-(2-methoxyphenoxy)propan-2-ol
CID 40840949
(2R)-1-[(3,4-dimethoxyphenyl)methyl-(2-methoxyethyl)amino]-3-phenylpropan-2-ol
CID 93160858
1-[4-[(2R)-3-[benzyl(2-hydroxyethyl)amino]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone
CID 2577019
1-[4-[3-[benzyl(2-hydroxyethyl)amino]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone
CID 4834526
methyl 2-amino-3-[4-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]propanoate
CID 170884590
(2R)-1-[(3,4-dimethoxyphenyl)methyl-(2-methylpropyl)amino]-3-phenylpropan-2-ol
CID 93160830
1-[[4-[3-(dimethylamino)propoxy]-3-methoxyphenyl]methyl-methylamino]-3-(4-methoxyphenoxy)propan-2-ol
CID 132778982

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]methyl-(2-hydroxyethyl)amino]-3-phenothiazin-10-ylpropan-2-ol?
The IUPAC name of 1-[[4-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]methyl-(2-hydroxyethyl)amino]-3-phenothiazin-10-ylpropan-2-ol (CID 132780782) is 1-[[4-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]methyl-(2-hydroxyethyl)amino]-3-phenothiazin-10-ylpropan-2-ol.
What is the SMILES notation for 1-[[4-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]methyl-(2-hydroxyethyl)amino]-3-phenothiazin-10-ylpropan-2-ol?
The canonical SMILES for 1-[[4-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]methyl-(2-hydroxyethyl)amino]-3-phenothiazin-10-ylpropan-2-ol is COc1cc(CN(CCO)CC(O)CN2c3ccccc3Sc3ccccc32)ccc1OCCN(C)C.
What is the InChIKey of 1-[[4-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]methyl-(2-hydroxyethyl)amino]-3-phenothiazin-10-ylpropan-2-ol?
The InChIKey is ZLDFNMYIRFDRTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O4S/c1-30(2)15-17-36-26-13-12-22(18-27(26)35-3)19-31(14-16-33)20-23(34)21-32-24-8-4-6-10-28(24)37-29-11-7-5-9-25(29)32/h4-13,18,23,33-34H,14-17,19-21H2,1-3H3.
What are the key properties of 1-[[4-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]methyl-(2-hydroxyethyl)amino]-3-phenothiazin-10-ylpropan-2-ol?
1-[[4-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]methyl-(2-hydroxyethyl)amino]-3-phenothiazin-10-ylpropan-2-ol has a molecular weight of 523.70 g/mol, XLogP of 4.09, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]methyl-(2-hydroxyethyl)amino]-3-phenothiazin-10-ylpropan-2-ol is sourced from PubChem (CID 132780782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).