2-[10-[3-(benzylamino)propyl]-8,9-dimethyl-5-oxophenothiazin-2-yl]ethanol

C26H30N2O2S — CID 18334433

IUPAC2-[10-[3-(benzylamino)propyl]-8,9-dimethyl-5-oxophenothiazin-2-yl]ethanol
SMILESCc1ccc2c(c1C)N(CCCNCc1ccccc1)c1cc(CCO)ccc1S2=O
InChIInChI=1S/C26H30N2O2S/c1-19-9-11-25-26(20(19)2)28(15-6-14-27-18-22-7-4-3-5-8-22)23-17-21(13-16-29)10-12-24(23)31(25)30/h3-5,7-12,17,27,29H,6,13-16,18H2,1-2H3
InChIKeyREYUNSNRROVYPP-UHFFFAOYSA-N
MW434.61 g/mol
LogP4.64
Rot. Bonds8

About 2-[10-[3-(benzylamino)propyl]-8,9-dimethyl-5-oxophenothiazin-2-yl]ethanol

2-[10-[3-(benzylamino)propyl]-8,9-dimethyl-5-oxophenothiazin-2-yl]ethanol (PubChem CID 18334433) has the molecular formula C26H30N2O2S and a molecular weight of 434.61 g/mol. Its IUPAC name is 2-[10-[3-(benzylamino)propyl]-8,9-dimethyl-5-oxophenothiazin-2-yl]ethanol.

Molecular Properties

Compound Name2-[10-[3-(benzylamino)propyl]-8,9-dimethyl-5-oxophenothiazin-2-yl]ethanol
PubChem CID18334433
Molecular FormulaC26H30N2O2S
Molecular Weight434.61 g/mol
Exact Mass434.20
IUPAC Name2-[10-[3-(benzylamino)propyl]-8,9-dimethyl-5-oxophenothiazin-2-yl]ethanol
SMILESCc1ccc2c(c1C)N(CCCNCc1ccccc1)c1cc(CCO)ccc1S2=O
InChIInChI=1S/C26H30N2O2S/c1-19-9-11-25-26(20(19)2)28(15-6-14-27-18-22-7-4-3-5-8-22)23-17-21(13-16-29)10-12-24(23)31(25)30/h3-5,7-12,17,27,29H,6,13-16,18H2,1-2H3
InChIKeyREYUNSNRROVYPP-UHFFFAOYSA-N
XLogP4.64
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.61
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[10-[3-(benzylamino)propyl]-8,9-dimethyl-5-oxophenothiazin-2-yl]ethanol?
The IUPAC name of 2-[10-[3-(benzylamino)propyl]-8,9-dimethyl-5-oxophenothiazin-2-yl]ethanol (CID 18334433) is 2-[10-[3-(benzylamino)propyl]-8,9-dimethyl-5-oxophenothiazin-2-yl]ethanol.
What is the SMILES notation for 2-[10-[3-(benzylamino)propyl]-8,9-dimethyl-5-oxophenothiazin-2-yl]ethanol?
The canonical SMILES for 2-[10-[3-(benzylamino)propyl]-8,9-dimethyl-5-oxophenothiazin-2-yl]ethanol is Cc1ccc2c(c1C)N(CCCNCc1ccccc1)c1cc(CCO)ccc1S2=O.
What is the InChIKey of 2-[10-[3-(benzylamino)propyl]-8,9-dimethyl-5-oxophenothiazin-2-yl]ethanol?
The InChIKey is REYUNSNRROVYPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O2S/c1-19-9-11-25-26(20(19)2)28(15-6-14-27-18-22-7-4-3-5-8-22)23-17-21(13-16-29)10-12-24(23)31(25)30/h3-5,7-12,17,27,29H,6,13-16,18H2,1-2H3.
What are the key properties of 2-[10-[3-(benzylamino)propyl]-8,9-dimethyl-5-oxophenothiazin-2-yl]ethanol?
2-[10-[3-(benzylamino)propyl]-8,9-dimethyl-5-oxophenothiazin-2-yl]ethanol has a molecular weight of 434.61 g/mol, XLogP of 4.64, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[10-[3-(benzylamino)propyl]-8,9-dimethyl-5-oxophenothiazin-2-yl]ethanol is sourced from PubChem (CID 18334433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).