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

C34H45ClN4O2S — CID 13338452

IUPAC4-[4-[2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethoxy]phenoxy]-N-propan-2-ylbutan-1-amine
SMILESCC(C)NCCCCOc1ccc(OCCN2CCN(CCCN3c4ccccc4Sc4ccc(Cl)cc43)CC2)cc1
InChIInChI=1S/C34H45ClN4O2S/c1-27(2)36-16-5-6-24-40-29-11-13-30(14-12-29)41-25-23-38-21-19-37(20-22-38)17-7-18-39-31-8-3-4-9-33(31)42-34-15-10-28(35)26-32(34)39/h3-4,8-15,26-27,36H,5-7,16-25H2,1-2H3
InChIKeyZPNJIRWBMQIEQS-UHFFFAOYSA-N
MW609.28 g/mol
LogP7.19
Rot. Bonds15

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

4-[4-[2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethoxy]phenoxy]-N-propan-2-ylbutan-1-amine (PubChem CID 13338452) has the molecular formula C34H45ClN4O2S and a molecular weight of 609.28 g/mol. Its IUPAC name is 4-[4-[2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethoxy]phenoxy]-N-propan-2-ylbutan-1-amine.

Molecular Properties

Compound Name4-[4-[2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethoxy]phenoxy]-N-propan-2-ylbutan-1-amine
PubChem CID13338452
Molecular FormulaC34H45ClN4O2S
Molecular Weight609.28 g/mol
Exact Mass608.30
IUPAC Name4-[4-[2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethoxy]phenoxy]-N-propan-2-ylbutan-1-amine
SMILESCC(C)NCCCCOc1ccc(OCCN2CCN(CCCN3c4ccccc4Sc4ccc(Cl)cc43)CC2)cc1
InChIInChI=1S/C34H45ClN4O2S/c1-27(2)36-16-5-6-24-40-29-11-13-30(14-12-29)41-25-23-38-21-19-37(20-22-38)17-7-18-39-31-8-3-4-9-33(31)42-34-15-10-28(35)26-32(34)39/h3-4,8-15,26-27,36H,5-7,16-25H2,1-2H3
InChIKeyZPNJIRWBMQIEQS-UHFFFAOYSA-N
XLogP7.19
TPSA40.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.28
LogP ≤ 57.19
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 4-[4-[2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethoxy]phenoxy]-N-propan-2-ylbutan-1-amine?
The IUPAC name of 4-[4-[2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethoxy]phenoxy]-N-propan-2-ylbutan-1-amine (CID 13338452) is 4-[4-[2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethoxy]phenoxy]-N-propan-2-ylbutan-1-amine.
What is the SMILES notation for 4-[4-[2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethoxy]phenoxy]-N-propan-2-ylbutan-1-amine?
The canonical SMILES for 4-[4-[2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethoxy]phenoxy]-N-propan-2-ylbutan-1-amine is CC(C)NCCCCOc1ccc(OCCN2CCN(CCCN3c4ccccc4Sc4ccc(Cl)cc43)CC2)cc1.
What is the InChIKey of 4-[4-[2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethoxy]phenoxy]-N-propan-2-ylbutan-1-amine?
The InChIKey is ZPNJIRWBMQIEQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45ClN4O2S/c1-27(2)36-16-5-6-24-40-29-11-13-30(14-12-29)41-25-23-38-21-19-37(20-22-38)17-7-18-39-31-8-3-4-9-33(31)42-34-15-10-28(35)26-32(34)39/h3-4,8-15,26-27,36H,5-7,16-25H2,1-2H3.
What are the key properties of 4-[4-[2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethoxy]phenoxy]-N-propan-2-ylbutan-1-amine?
4-[4-[2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethoxy]phenoxy]-N-propan-2-ylbutan-1-amine has a molecular weight of 609.28 g/mol, XLogP of 7.19, 15 rotatable bonds, 1 hydrogen bond donors, and 7 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]phenoxy]-N-propan-2-ylbutan-1-amine is sourced from PubChem (CID 13338452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).