1-[2-hydroxyethyl-[[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]methyl]amino]-3-phenothiazin-10-ylpropan-2-ol

C31H39N3O5S — CID 132781120

IUPAC1-[2-hydroxyethyl-[[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]methyl]amino]-3-phenothiazin-10-ylpropan-2-ol
SMILESCOc1cc(CN(CCO)CC(O)CN2c3ccccc3Sc3ccccc32)ccc1OCCN1CCOCC1
InChIInChI=1S/C31H39N3O5S/c1-37-29-20-24(10-11-28(29)39-19-15-32-13-17-38-18-14-32)21-33(12-16-35)22-25(36)23-34-26-6-2-4-8-30(26)40-31-9-5-3-7-27(31)34/h2-11,20,25,35-36H,12-19,21-23H2,1H3
InChIKeyBBEPATHKDXPSOU-UHFFFAOYSA-N
MW565.74 g/mol
LogP3.86
Rot. Bonds13

About 1-[2-hydroxyethyl-[[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]methyl]amino]-3-phenothiazin-10-ylpropan-2-ol

1-[2-hydroxyethyl-[[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]methyl]amino]-3-phenothiazin-10-ylpropan-2-ol (PubChem CID 132781120) has the molecular formula C31H39N3O5S and a molecular weight of 565.74 g/mol. Its IUPAC name is 1-[2-hydroxyethyl-[[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]methyl]amino]-3-phenothiazin-10-ylpropan-2-ol.

Molecular Properties

Compound Name1-[2-hydroxyethyl-[[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]methyl]amino]-3-phenothiazin-10-ylpropan-2-ol
PubChem CID132781120
Molecular FormulaC31H39N3O5S
Molecular Weight565.74 g/mol
Exact Mass565.26
IUPAC Name1-[2-hydroxyethyl-[[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]methyl]amino]-3-phenothiazin-10-ylpropan-2-ol
SMILESCOc1cc(CN(CCO)CC(O)CN2c3ccccc3Sc3ccccc32)ccc1OCCN1CCOCC1
InChIInChI=1S/C31H39N3O5S/c1-37-29-20-24(10-11-28(29)39-19-15-32-13-17-38-18-14-32)21-33(12-16-35)22-25(36)23-34-26-6-2-4-8-30(26)40-31-9-5-3-7-27(31)34/h2-11,20,25,35-36H,12-19,21-23H2,1H3
InChIKeyBBEPATHKDXPSOU-UHFFFAOYSA-N
XLogP3.86
TPSA77.87 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.74
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1-[[4-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]methyl-(2-hydroxyethyl)amino]-3-phenothiazin-10-ylpropan-2-ol
CID 132780782
1-[(3,4-dimethoxyphenyl)methyl-(2-morpholin-4-ylethyl)amino]-3-phenoxypropan-2-ol
CID 46006818
1-[(3,4-dimethoxyphenyl)methyl-(2-morpholin-4-ylethyl)amino]-3-(furan-2-ylmethoxy)propan-2-ol
CID 46006821
(2S)-1-[(3,4-dimethoxyphenyl)methyl-(2-morpholin-4-ylethyl)amino]hex-5-en-2-ol
CID 93160809
1-(2,4-dimethylphenoxy)-3-[[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]methyl-methylamino]propan-2-ol
CID 155992119
2-[(3-fluoro-4-methoxyphenyl)methyl-(2-morpholin-4-ylethyl)amino]ethanol
CID 111781092
methyl 2-amino-3-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]propanoate
CID 170884349
(2R)-1-carbazol-9-yl-3-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl-(3-hydroxypropyl)amino]propan-2-ol
CID 129455263
4-[3-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]propyl]morpholine
CID 170870265
1-(diethylamino)-3-[2-methoxy-4-(morpholin-4-ylmethyl)phenoxy]propan-2-ol
CID 45242296
(2S)-1-(4-methoxyphenoxy)-3-[(3-methylphenyl)methyl-(2-morpholin-4-ylethyl)amino]propan-2-ol
CID 93162217
1-[2-methoxy-4-[[methyl(pyridin-2-ylmethyl)amino]methyl]phenoxy]-3-morpholin-4-ylpropan-2-ol
CID 72866176

Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxyethyl-[[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]methyl]amino]-3-phenothiazin-10-ylpropan-2-ol?
The IUPAC name of 1-[2-hydroxyethyl-[[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]methyl]amino]-3-phenothiazin-10-ylpropan-2-ol (CID 132781120) is 1-[2-hydroxyethyl-[[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]methyl]amino]-3-phenothiazin-10-ylpropan-2-ol.
What is the SMILES notation for 1-[2-hydroxyethyl-[[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]methyl]amino]-3-phenothiazin-10-ylpropan-2-ol?
The canonical SMILES for 1-[2-hydroxyethyl-[[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]methyl]amino]-3-phenothiazin-10-ylpropan-2-ol is COc1cc(CN(CCO)CC(O)CN2c3ccccc3Sc3ccccc32)ccc1OCCN1CCOCC1.
What is the InChIKey of 1-[2-hydroxyethyl-[[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]methyl]amino]-3-phenothiazin-10-ylpropan-2-ol?
The InChIKey is BBEPATHKDXPSOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N3O5S/c1-37-29-20-24(10-11-28(29)39-19-15-32-13-17-38-18-14-32)21-33(12-16-35)22-25(36)23-34-26-6-2-4-8-30(26)40-31-9-5-3-7-27(31)34/h2-11,20,25,35-36H,12-19,21-23H2,1H3.
What are the key properties of 1-[2-hydroxyethyl-[[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]methyl]amino]-3-phenothiazin-10-ylpropan-2-ol?
1-[2-hydroxyethyl-[[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]methyl]amino]-3-phenothiazin-10-ylpropan-2-ol has a molecular weight of 565.74 g/mol, XLogP of 3.86, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxyethyl-[[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]methyl]amino]-3-phenothiazin-10-ylpropan-2-ol is sourced from PubChem (CID 132781120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).