2-[4-[3-(10H-phenothiazin-2-yl)propyl]piperazin-1-yl]ethanol;dihydrochloride

C21H29Cl2N3OS — CID 45262890

IUPAC2-[4-[3-(10H-phenothiazin-2-yl)propyl]piperazin-1-yl]ethanol;dihydrochloride
SMILESCl.Cl.OCCN1CCN(CCCc2ccc3c(c2)Nc2ccccc2S3)CC1
InChIInChI=1S/C21H27N3OS.2ClH/c25-15-14-24-12-10-23(11-13-24)9-3-4-17-7-8-21-19(16-17)22-18-5-1-2-6-20(18)26-21;;/h1-2,5-8,16,22,25H,3-4,9-15H2;2*1H
InChIKeyDCSNEWANMQBMRK-UHFFFAOYSA-N
MW442.46 g/mol
LogP4.28
Rot. Bonds6

About 2-[4-[3-(10H-phenothiazin-2-yl)propyl]piperazin-1-yl]ethanol;dihydrochloride

2-[4-[3-(10H-phenothiazin-2-yl)propyl]piperazin-1-yl]ethanol;dihydrochloride (PubChem CID 45262890) has the molecular formula C21H29Cl2N3OS and a molecular weight of 442.46 g/mol. Its IUPAC name is 2-[4-[3-(10H-phenothiazin-2-yl)propyl]piperazin-1-yl]ethanol;dihydrochloride.

Molecular Properties

Compound Name2-[4-[3-(10H-phenothiazin-2-yl)propyl]piperazin-1-yl]ethanol;dihydrochloride
PubChem CID45262890
Molecular FormulaC21H29Cl2N3OS
Molecular Weight442.46 g/mol
Exact Mass441.14
IUPAC Name2-[4-[3-(10H-phenothiazin-2-yl)propyl]piperazin-1-yl]ethanol;dihydrochloride
SMILESCl.Cl.OCCN1CCN(CCCc2ccc3c(c2)Nc2ccccc2S3)CC1
InChIInChI=1S/C21H27N3OS.2ClH/c25-15-14-24-12-10-23(11-13-24)9-3-4-17-7-8-21-19(16-17)22-18-5-1-2-6-20(18)26-21;;/h1-2,5-8,16,22,25H,3-4,9-15H2;2*1H
InChIKeyDCSNEWANMQBMRK-UHFFFAOYSA-N
XLogP4.28
TPSA38.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.46
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(10H-phenothiazin-2-yl)propyl]piperazin-1-yl]ethanol;dihydrochloride?
The IUPAC name of 2-[4-[3-(10H-phenothiazin-2-yl)propyl]piperazin-1-yl]ethanol;dihydrochloride (CID 45262890) is 2-[4-[3-(10H-phenothiazin-2-yl)propyl]piperazin-1-yl]ethanol;dihydrochloride.
What is the SMILES notation for 2-[4-[3-(10H-phenothiazin-2-yl)propyl]piperazin-1-yl]ethanol;dihydrochloride?
The canonical SMILES for 2-[4-[3-(10H-phenothiazin-2-yl)propyl]piperazin-1-yl]ethanol;dihydrochloride is Cl.Cl.OCCN1CCN(CCCc2ccc3c(c2)Nc2ccccc2S3)CC1.
What is the InChIKey of 2-[4-[3-(10H-phenothiazin-2-yl)propyl]piperazin-1-yl]ethanol;dihydrochloride?
The InChIKey is DCSNEWANMQBMRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3OS.2ClH/c25-15-14-24-12-10-23(11-13-24)9-3-4-17-7-8-21-19(16-17)22-18-5-1-2-6-20(18)26-21;;/h1-2,5-8,16,22,25H,3-4,9-15H2;2*1H.
What are the key properties of 2-[4-[3-(10H-phenothiazin-2-yl)propyl]piperazin-1-yl]ethanol;dihydrochloride?
2-[4-[3-(10H-phenothiazin-2-yl)propyl]piperazin-1-yl]ethanol;dihydrochloride has a molecular weight of 442.46 g/mol, XLogP of 4.28, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(10H-phenothiazin-2-yl)propyl]piperazin-1-yl]ethanol;dihydrochloride is sourced from PubChem (CID 45262890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).