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

C30H37ClN4O2S — CID 13338462

IUPAC3-[4-[2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethoxy]phenoxy]propan-1-amine
SMILESNCCCOc1ccc(OCCN2CCN(CCCN3c4ccccc4Sc4ccc(Cl)cc43)CC2)cc1
InChIInChI=1S/C30H37ClN4O2S/c31-24-7-12-30-28(23-24)35(27-5-1-2-6-29(27)38-30)15-4-14-33-16-18-34(19-17-33)20-22-37-26-10-8-25(9-11-26)36-21-3-13-32/h1-2,5-12,23H,3-4,13-22,32H2
InChIKeyNCHXCJASSPFZTR-UHFFFAOYSA-N
MW553.17 g/mol
LogP5.76
Rot. Bonds12

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

3-[4-[2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethoxy]phenoxy]propan-1-amine (PubChem CID 13338462) has the molecular formula C30H37ClN4O2S and a molecular weight of 553.17 g/mol. Its IUPAC name is 3-[4-[2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethoxy]phenoxy]propan-1-amine.

Molecular Properties

Compound Name3-[4-[2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethoxy]phenoxy]propan-1-amine
PubChem CID13338462
Molecular FormulaC30H37ClN4O2S
Molecular Weight553.17 g/mol
Exact Mass552.23
IUPAC Name3-[4-[2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethoxy]phenoxy]propan-1-amine
SMILESNCCCOc1ccc(OCCN2CCN(CCCN3c4ccccc4Sc4ccc(Cl)cc43)CC2)cc1
InChIInChI=1S/C30H37ClN4O2S/c31-24-7-12-30-28(23-24)35(27-5-1-2-6-29(27)38-30)15-4-14-33-16-18-34(19-17-33)20-22-37-26-10-8-25(9-11-26)36-21-3-13-32/h1-2,5-12,23H,3-4,13-22,32H2
InChIKeyNCHXCJASSPFZTR-UHFFFAOYSA-N
XLogP5.76
TPSA54.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.17
LogP ≤ 55.76
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]propan-1-amine?
The IUPAC name of 3-[4-[2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethoxy]phenoxy]propan-1-amine (CID 13338462) is 3-[4-[2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethoxy]phenoxy]propan-1-amine.
What is the SMILES notation for 3-[4-[2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethoxy]phenoxy]propan-1-amine?
The canonical SMILES for 3-[4-[2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethoxy]phenoxy]propan-1-amine is NCCCOc1ccc(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]propan-1-amine?
The InChIKey is NCHXCJASSPFZTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37ClN4O2S/c31-24-7-12-30-28(23-24)35(27-5-1-2-6-29(27)38-30)15-4-14-33-16-18-34(19-17-33)20-22-37-26-10-8-25(9-11-26)36-21-3-13-32/h1-2,5-12,23H,3-4,13-22,32H2.
What are the key properties of 3-[4-[2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethoxy]phenoxy]propan-1-amine?
3-[4-[2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethoxy]phenoxy]propan-1-amine has a molecular weight of 553.17 g/mol, XLogP of 5.76, 12 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]propan-1-amine is sourced from PubChem (CID 13338462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).