3-[4-[2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethoxy]phenoxy]-N-methylpropan-1-amine

C31H39ClN4O2S — CID 13338464

IUPAC3-[4-[2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethoxy]phenoxy]-N-methylpropan-1-amine
SMILESCNCCCOc1ccc(OCCN2CCN(CCCN3c4ccccc4Sc4ccc(Cl)cc43)CC2)cc1
InChIInChI=1S/C31H39ClN4O2S/c1-33-14-4-22-37-26-9-11-27(12-10-26)38-23-21-35-19-17-34(18-20-35)15-5-16-36-28-6-2-3-7-30(28)39-31-13-8-25(32)24-29(31)36/h2-3,6-13,24,33H,4-5,14-23H2,1H3
InChIKeyYKRAKQSRGIAIRX-UHFFFAOYSA-N
MW567.20 g/mol
LogP6.02
Rot. Bonds13

About 3-[4-[2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethoxy]phenoxy]-N-methylpropan-1-amine

3-[4-[2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethoxy]phenoxy]-N-methylpropan-1-amine (PubChem CID 13338464) has the molecular formula C31H39ClN4O2S and a molecular weight of 567.20 g/mol. Its IUPAC name is 3-[4-[2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethoxy]phenoxy]-N-methylpropan-1-amine.

Molecular Properties

Compound Name3-[4-[2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethoxy]phenoxy]-N-methylpropan-1-amine
PubChem CID13338464
Molecular FormulaC31H39ClN4O2S
Molecular Weight567.20 g/mol
Exact Mass566.25
IUPAC Name3-[4-[2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethoxy]phenoxy]-N-methylpropan-1-amine
SMILESCNCCCOc1ccc(OCCN2CCN(CCCN3c4ccccc4Sc4ccc(Cl)cc43)CC2)cc1
InChIInChI=1S/C31H39ClN4O2S/c1-33-14-4-22-37-26-9-11-27(12-10-26)38-23-21-35-19-17-34(18-20-35)15-5-16-36-28-6-2-3-7-30(28)39-31-13-8-25(32)24-29(31)36/h2-3,6-13,24,33H,4-5,14-23H2,1H3
InChIKeyYKRAKQSRGIAIRX-UHFFFAOYSA-N
XLogP6.02
TPSA40.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.20
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 3-[4-[2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethoxy]phenoxy]-N-methylpropan-1-amine?
The IUPAC name of 3-[4-[2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethoxy]phenoxy]-N-methylpropan-1-amine (CID 13338464) is 3-[4-[2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethoxy]phenoxy]-N-methylpropan-1-amine.
What is the SMILES notation for 3-[4-[2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethoxy]phenoxy]-N-methylpropan-1-amine?
The canonical SMILES for 3-[4-[2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethoxy]phenoxy]-N-methylpropan-1-amine is CNCCCOc1ccc(OCCN2CCN(CCCN3c4ccccc4Sc4ccc(Cl)cc43)CC2)cc1.
What is the InChIKey of 3-[4-[2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethoxy]phenoxy]-N-methylpropan-1-amine?
The InChIKey is YKRAKQSRGIAIRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39ClN4O2S/c1-33-14-4-22-37-26-9-11-27(12-10-26)38-23-21-35-19-17-34(18-20-35)15-5-16-36-28-6-2-3-7-30(28)39-31-13-8-25(32)24-29(31)36/h2-3,6-13,24,33H,4-5,14-23H2,1H3.
What are the key properties of 3-[4-[2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethoxy]phenoxy]-N-methylpropan-1-amine?
3-[4-[2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethoxy]phenoxy]-N-methylpropan-1-amine has a molecular weight of 567.20 g/mol, XLogP of 6.02, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethoxy]phenoxy]-N-methylpropan-1-amine is sourced from PubChem (CID 13338464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).