4-[4-[2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethoxy]phenyl]-N-propan-2-ylbutan-1-amine;trihydrochloride

C34H48Cl4N4OS — CID 13338475

IUPAC4-[4-[2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethoxy]phenyl]-N-propan-2-ylbutan-1-amine;trihydrochloride
SMILESCC(C)NCCCCc1ccc(OCCN2CCN(CCCN3c4ccccc4Sc4ccc(Cl)cc43)CC2)cc1.Cl.Cl.Cl
InChIInChI=1S/C34H45ClN4OS.3ClH/c1-27(2)36-17-6-5-8-28-11-14-30(15-12-28)40-25-24-38-22-20-37(21-23-38)18-7-19-39-31-9-3-4-10-33(31)41-34-16-13-29(35)26-32(34)39;;;/h3-4,9-16,26-27,36H,5-8,17-25H2,1-2H3;3*1H
InChIKeyGLVMCSZREVLANH-UHFFFAOYSA-N
MW702.66 g/mol
LogP8.62
Rot. Bonds14

About 4-[4-[2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethoxy]phenyl]-N-propan-2-ylbutan-1-amine;trihydrochloride

4-[4-[2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethoxy]phenyl]-N-propan-2-ylbutan-1-amine;trihydrochloride (PubChem CID 13338475) has the molecular formula C34H48Cl4N4OS and a molecular weight of 702.66 g/mol. Its IUPAC name is 4-[4-[2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethoxy]phenyl]-N-propan-2-ylbutan-1-amine;trihydrochloride.

Molecular Properties

Compound Name4-[4-[2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethoxy]phenyl]-N-propan-2-ylbutan-1-amine;trihydrochloride
PubChem CID13338475
Molecular FormulaC34H48Cl4N4OS
Molecular Weight702.66 g/mol
Exact Mass700.23
IUPAC Name4-[4-[2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethoxy]phenyl]-N-propan-2-ylbutan-1-amine;trihydrochloride
SMILESCC(C)NCCCCc1ccc(OCCN2CCN(CCCN3c4ccccc4Sc4ccc(Cl)cc43)CC2)cc1.Cl.Cl.Cl
InChIInChI=1S/C34H45ClN4OS.3ClH/c1-27(2)36-17-6-5-8-28-11-14-30(15-12-28)40-25-24-38-22-20-37(21-23-38)18-7-19-39-31-9-3-4-10-33(31)41-34-16-13-29(35)26-32(34)39;;;/h3-4,9-16,26-27,36H,5-8,17-25H2,1-2H3;3*1H
InChIKeyGLVMCSZREVLANH-UHFFFAOYSA-N
XLogP8.62
TPSA30.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.66
LogP ≤ 58.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethoxy]phenyl]-5-methylhexan-1-amine;trihydrochloride
CID 70505646
4-[3-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]propyl]-N-methylaniline
CID 70515137
1-[4-[2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethoxy]phenoxy]-1-[ethyl(methyl)amino]propan-2-ol
CID 70523190
3-(2-chlorophenothiazin-10-yl)-N-methyl-N-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]propan-1-amine
CID 44591134
2-chloro-10-(3-piperazin-1-ylpropyl)phenothiazine;hydrochloride
CID 178190515
2-chloro-10-[3-[4-[2-[2-[3-[3-(2,3-dimethoxypropoxy)-2-methoxypropoxy]-2-methoxypropoxy]ethoxy]ethyl]piperazin-1-yl]propyl]phenothiazine
CID 130178303
2-methoxyethyl 4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazine-1-carboxylate
CID 130177451
2-chloro-10-[3-(4-methylpiperidin-1-yl)propyl]phenothiazine
CID 91189006
2-chloro-10-[3-(4-phenylpiperazin-1-yl)propyl]phenothiazine
CID 135251831
2-chloro-10-[3-[4-[2-[2-[2-[2-methoxy-3-[2-methoxy-3-(2-methoxybutoxy)propoxy]propoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]propyl]phenothiazine
CID 130177421
2-[2-[4-[(2S)-3-(2-chlorophenothiazin-10-yl)-2-methylpropyl]piperazin-1-yl]ethoxy]ethanol
CID 92774175
2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethanol;10H-phenothiazine
CID 18787839

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethoxy]phenyl]-N-propan-2-ylbutan-1-amine;trihydrochloride?
The IUPAC name of 4-[4-[2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethoxy]phenyl]-N-propan-2-ylbutan-1-amine;trihydrochloride (CID 13338475) is 4-[4-[2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethoxy]phenyl]-N-propan-2-ylbutan-1-amine;trihydrochloride.
What is the SMILES notation for 4-[4-[2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethoxy]phenyl]-N-propan-2-ylbutan-1-amine;trihydrochloride?
The canonical SMILES for 4-[4-[2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethoxy]phenyl]-N-propan-2-ylbutan-1-amine;trihydrochloride is CC(C)NCCCCc1ccc(OCCN2CCN(CCCN3c4ccccc4Sc4ccc(Cl)cc43)CC2)cc1.Cl.Cl.Cl.
What is the InChIKey of 4-[4-[2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethoxy]phenyl]-N-propan-2-ylbutan-1-amine;trihydrochloride?
The InChIKey is GLVMCSZREVLANH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45ClN4OS.3ClH/c1-27(2)36-17-6-5-8-28-11-14-30(15-12-28)40-25-24-38-22-20-37(21-23-38)18-7-19-39-31-9-3-4-10-33(31)41-34-16-13-29(35)26-32(34)39;;;/h3-4,9-16,26-27,36H,5-8,17-25H2,1-2H3;3*1H.
What are the key properties of 4-[4-[2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethoxy]phenyl]-N-propan-2-ylbutan-1-amine;trihydrochloride?
4-[4-[2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethoxy]phenyl]-N-propan-2-ylbutan-1-amine;trihydrochloride has a molecular weight of 702.66 g/mol, XLogP of 8.62, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethoxy]phenyl]-N-propan-2-ylbutan-1-amine;trihydrochloride is sourced from PubChem (CID 13338475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).