4-[3-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]propyl]-N-methylaniline

C29H35ClN4S — CID 70515137

IUPAC4-[3-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]propyl]-N-methylaniline
SMILESCNc1ccc(CCCN2CCN(CCCN3c4ccccc4Sc4ccc(Cl)cc43)CC2)cc1
InChIInChI=1S/C29H35ClN4S/c1-31-25-12-9-23(10-13-25)6-4-15-32-18-20-33(21-19-32)16-5-17-34-26-7-2-3-8-28(26)35-29-14-11-24(30)22-27(29)34/h2-3,7-14,22,31H,4-6,15-21H2,1H3
InChIKeyNZDXBXGFRSGWNP-UHFFFAOYSA-N
MW507.15 g/mol
LogP6.62
Rot. Bonds9

About 4-[3-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]propyl]-N-methylaniline

4-[3-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]propyl]-N-methylaniline (PubChem CID 70515137) has the molecular formula C29H35ClN4S and a molecular weight of 507.15 g/mol. Its IUPAC name is 4-[3-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]propyl]-N-methylaniline.

Molecular Properties

Compound Name4-[3-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]propyl]-N-methylaniline
PubChem CID70515137
Molecular FormulaC29H35ClN4S
Molecular Weight507.15 g/mol
Exact Mass506.23
IUPAC Name4-[3-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]propyl]-N-methylaniline
SMILESCNc1ccc(CCCN2CCN(CCCN3c4ccccc4Sc4ccc(Cl)cc43)CC2)cc1
InChIInChI=1S/C29H35ClN4S/c1-31-25-12-9-23(10-13-25)6-4-15-32-18-20-33(21-19-32)16-5-17-34-26-7-2-3-8-28(26)35-29-14-11-24(30)22-27(29)34/h2-3,7-14,22,31H,4-6,15-21H2,1H3
InChIKeyNZDXBXGFRSGWNP-UHFFFAOYSA-N
XLogP6.62
TPSA21.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.15
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-10-[3-(4-methylpiperidin-1-yl)propyl]phenothiazine
CID 91189006
2-chloro-10-[3-(4-phenylpiperazin-1-yl)propyl]phenothiazine
CID 135251831
4-[4-[2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethoxy]phenyl]-N-propan-2-ylbutan-1-amine;trihydrochloride
CID 13338475
2-chloro-10-(3-piperazin-1-ylpropyl)phenothiazine;hydrochloride
CID 178190515
2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethanol;10H-phenothiazine
CID 18787839
bis((Z)-but-2-enedioic acid);bis(2-chloro-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine)
CID 173171590
2-methoxyethyl 4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazine-1-carboxylate
CID 130177451
2-chloro-10-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)propyl]phenothiazine
CID 135251810
2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethanol;2-(2-cyanopropan-2-yldiazenyl)-2-methylpropanenitrile
CID 135356066
1-[3-(2-chlorophenothiazin-10-yl)propyl]piperidine-4-carboxylic acid
CID 23622737
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazine-1-carboxylate
CID 130177397
2-chloro-10-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)butyl]phenothiazine
CID 135251804

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]propyl]-N-methylaniline?
The IUPAC name of 4-[3-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]propyl]-N-methylaniline (CID 70515137) is 4-[3-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]propyl]-N-methylaniline.
What is the SMILES notation for 4-[3-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]propyl]-N-methylaniline?
The canonical SMILES for 4-[3-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]propyl]-N-methylaniline is CNc1ccc(CCCN2CCN(CCCN3c4ccccc4Sc4ccc(Cl)cc43)CC2)cc1.
What is the InChIKey of 4-[3-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]propyl]-N-methylaniline?
The InChIKey is NZDXBXGFRSGWNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35ClN4S/c1-31-25-12-9-23(10-13-25)6-4-15-32-18-20-33(21-19-32)16-5-17-34-26-7-2-3-8-28(26)35-29-14-11-24(30)22-27(29)34/h2-3,7-14,22,31H,4-6,15-21H2,1H3.
What are the key properties of 4-[3-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]propyl]-N-methylaniline?
4-[3-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]propyl]-N-methylaniline has a molecular weight of 507.15 g/mol, XLogP of 6.62, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]propyl]-N-methylaniline is sourced from PubChem (CID 70515137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).