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

C32H41ClN4O2S — CID 13338448

IUPACN-[2-[4-[2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethoxy]phenoxy]ethyl]propan-2-amine
SMILESCC(C)NCCOc1ccc(OCCN2CCN(CCCN3c4ccccc4Sc4ccc(Cl)cc43)CC2)cc1
InChIInChI=1S/C32H41ClN4O2S/c1-25(2)34-14-22-38-27-9-11-28(12-10-27)39-23-21-36-19-17-35(18-20-36)15-5-16-37-29-6-3-4-7-31(29)40-32-13-8-26(33)24-30(32)37/h3-4,6-13,24-25,34H,5,14-23H2,1-2H3
InChIKeyYLMMPNJJPSVCKI-UHFFFAOYSA-N
MW581.23 g/mol
LogP6.41
Rot. Bonds13

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

N-[2-[4-[2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethoxy]phenoxy]ethyl]propan-2-amine (PubChem CID 13338448) has the molecular formula C32H41ClN4O2S and a molecular weight of 581.23 g/mol. Its IUPAC name is N-[2-[4-[2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethoxy]phenoxy]ethyl]propan-2-amine.

Molecular Properties

Compound NameN-[2-[4-[2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethoxy]phenoxy]ethyl]propan-2-amine
PubChem CID13338448
Molecular FormulaC32H41ClN4O2S
Molecular Weight581.23 g/mol
Exact Mass580.26
IUPAC NameN-[2-[4-[2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethoxy]phenoxy]ethyl]propan-2-amine
SMILESCC(C)NCCOc1ccc(OCCN2CCN(CCCN3c4ccccc4Sc4ccc(Cl)cc43)CC2)cc1
InChIInChI=1S/C32H41ClN4O2S/c1-25(2)34-14-22-38-27-9-11-28(12-10-27)39-23-21-36-19-17-35(18-20-36)15-5-16-37-29-6-3-4-7-31(29)40-32-13-8-26(33)24-30(32)37/h3-4,6-13,24-25,34H,5,14-23H2,1-2H3
InChIKeyYLMMPNJJPSVCKI-UHFFFAOYSA-N
XLogP6.41
TPSA40.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.23
LogP ≤ 56.41
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 N-[2-[4-[2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethoxy]phenoxy]ethyl]propan-2-amine?
The IUPAC name of N-[2-[4-[2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethoxy]phenoxy]ethyl]propan-2-amine (CID 13338448) is N-[2-[4-[2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethoxy]phenoxy]ethyl]propan-2-amine.
What is the SMILES notation for N-[2-[4-[2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethoxy]phenoxy]ethyl]propan-2-amine?
The canonical SMILES for N-[2-[4-[2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethoxy]phenoxy]ethyl]propan-2-amine is CC(C)NCCOc1ccc(OCCN2CCN(CCCN3c4ccccc4Sc4ccc(Cl)cc43)CC2)cc1.
What is the InChIKey of N-[2-[4-[2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethoxy]phenoxy]ethyl]propan-2-amine?
The InChIKey is YLMMPNJJPSVCKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41ClN4O2S/c1-25(2)34-14-22-38-27-9-11-28(12-10-27)39-23-21-36-19-17-35(18-20-36)15-5-16-37-29-6-3-4-7-31(29)40-32-13-8-26(33)24-30(32)37/h3-4,6-13,24-25,34H,5,14-23H2,1-2H3.
What are the key properties of N-[2-[4-[2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethoxy]phenoxy]ethyl]propan-2-amine?
N-[2-[4-[2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethoxy]phenoxy]ethyl]propan-2-amine has a molecular weight of 581.23 g/mol, XLogP of 6.41, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethoxy]phenoxy]ethyl]propan-2-amine is sourced from PubChem (CID 13338448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).