3-(2-chlorophenothiazin-10-yl)-N-methyl-N-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]propan-1-amine

C31H38ClN3OS — CID 44591134

IUPAC3-(2-chlorophenothiazin-10-yl)-N-methyl-N-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]propan-1-amine
SMILESCN(CCCN1c2ccccc2Sc2ccc(Cl)cc21)Cc1ccc(OCCCN2CCCCC2)cc1
InChIInChI=1S/C31H38ClN3OS/c1-33(24-25-11-14-27(15-12-25)36-22-8-20-34-18-5-2-6-19-34)17-7-21-35-28-9-3-4-10-30(28)37-31-16-13-26(32)23-29(31)35/h3-4,9-16,23H,2,5-8,17-22,24H2,1H3
InChIKeyUCQNMJXTWOYVNH-UHFFFAOYSA-N
MW536.19 g/mol
LogP7.72
Rot. Bonds11

About 3-(2-chlorophenothiazin-10-yl)-N-methyl-N-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]propan-1-amine

3-(2-chlorophenothiazin-10-yl)-N-methyl-N-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]propan-1-amine (PubChem CID 44591134) has the molecular formula C31H38ClN3OS and a molecular weight of 536.19 g/mol. Its IUPAC name is 3-(2-chlorophenothiazin-10-yl)-N-methyl-N-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound Name3-(2-chlorophenothiazin-10-yl)-N-methyl-N-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]propan-1-amine
PubChem CID44591134
Molecular FormulaC31H38ClN3OS
Molecular Weight536.19 g/mol
Exact Mass535.24
IUPAC Name3-(2-chlorophenothiazin-10-yl)-N-methyl-N-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]propan-1-amine
SMILESCN(CCCN1c2ccccc2Sc2ccc(Cl)cc21)Cc1ccc(OCCCN2CCCCC2)cc1
InChIInChI=1S/C31H38ClN3OS/c1-33(24-25-11-14-27(15-12-25)36-22-8-20-34-18-5-2-6-19-34)17-7-21-35-28-9-3-4-10-30(28)37-31-16-13-26(32)23-29(31)35/h3-4,9-16,23H,2,5-8,17-22,24H2,1H3
InChIKeyUCQNMJXTWOYVNH-UHFFFAOYSA-N
XLogP7.72
TPSA18.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.19
LogP ≤ 57.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3E)-3-(2-chlorothioxanthen-9-ylidene)-N-methyl-N-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]propan-1-amine
CID 44591135
4-[4-[2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethoxy]phenyl]-N-propan-2-ylbutan-1-amine;trihydrochloride
CID 13338475
1-[4-[2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethoxy]phenoxy]-1-[ethyl(methyl)amino]propan-2-ol
CID 70523190
1-[4-[2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethoxy]phenyl]-5-methylhexan-1-amine;trihydrochloride
CID 70505646
2-chloro-10-[3-(4-methylpiperidin-1-yl)propyl]phenothiazine
CID 91189006
bis((Z)-but-2-enedioic acid);bis(2-chloro-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine)
CID 173171590
[4-[[benzyl(methyl)amino]methyl]phenyl]-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone;hydrochloride
CID 53231551
1-[3-(2-chlorophenothiazin-10-yl)propyl]piperidine-4-carboxylic acid
CID 23622737
2-chloro-10-(3-piperazin-1-ylpropyl)phenothiazine;hydrochloride
CID 178190515
4-[3-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]propyl]-N-methylaniline
CID 70515137
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

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenothiazin-10-yl)-N-methyl-N-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]propan-1-amine?
The IUPAC name of 3-(2-chlorophenothiazin-10-yl)-N-methyl-N-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]propan-1-amine (CID 44591134) is 3-(2-chlorophenothiazin-10-yl)-N-methyl-N-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]propan-1-amine.
What is the SMILES notation for 3-(2-chlorophenothiazin-10-yl)-N-methyl-N-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]propan-1-amine?
The canonical SMILES for 3-(2-chlorophenothiazin-10-yl)-N-methyl-N-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]propan-1-amine is CN(CCCN1c2ccccc2Sc2ccc(Cl)cc21)Cc1ccc(OCCCN2CCCCC2)cc1.
What is the InChIKey of 3-(2-chlorophenothiazin-10-yl)-N-methyl-N-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]propan-1-amine?
The InChIKey is UCQNMJXTWOYVNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38ClN3OS/c1-33(24-25-11-14-27(15-12-25)36-22-8-20-34-18-5-2-6-19-34)17-7-21-35-28-9-3-4-10-30(28)37-31-16-13-26(32)23-29(31)35/h3-4,9-16,23H,2,5-8,17-22,24H2,1H3.
What are the key properties of 3-(2-chlorophenothiazin-10-yl)-N-methyl-N-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]propan-1-amine?
3-(2-chlorophenothiazin-10-yl)-N-methyl-N-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]propan-1-amine has a molecular weight of 536.19 g/mol, XLogP of 7.72, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenothiazin-10-yl)-N-methyl-N-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 44591134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).