N,N-dimethyl-3-(4-methylsulfanylphenoxy)-3-[4-(3-piperidin-1-ylpropoxy)phenyl]propan-1-amine

C26H38N2O2S — CID 24947376

IUPACN,N-dimethyl-3-(4-methylsulfanylphenoxy)-3-[4-(3-piperidin-1-ylpropoxy)phenyl]propan-1-amine
SMILESCSc1ccc(OC(CCN(C)C)c2ccc(OCCCN3CCCCC3)cc2)cc1
InChIInChI=1S/C26H38N2O2S/c1-27(2)20-16-26(30-24-12-14-25(31-3)15-13-24)22-8-10-23(11-9-22)29-21-7-19-28-17-5-4-6-18-28/h8-15,26H,4-7,16-21H2,1-3H3
InChIKeyWYKIMPHRITYBHB-UHFFFAOYSA-N
MW442.67 g/mol
LogP5.74
Rot. Bonds12

About N,N-dimethyl-3-(4-methylsulfanylphenoxy)-3-[4-(3-piperidin-1-ylpropoxy)phenyl]propan-1-amine

N,N-dimethyl-3-(4-methylsulfanylphenoxy)-3-[4-(3-piperidin-1-ylpropoxy)phenyl]propan-1-amine (PubChem CID 24947376) has the molecular formula C26H38N2O2S and a molecular weight of 442.67 g/mol. Its IUPAC name is N,N-dimethyl-3-(4-methylsulfanylphenoxy)-3-[4-(3-piperidin-1-ylpropoxy)phenyl]propan-1-amine.

Molecular Properties

Compound NameN,N-dimethyl-3-(4-methylsulfanylphenoxy)-3-[4-(3-piperidin-1-ylpropoxy)phenyl]propan-1-amine
PubChem CID24947376
Molecular FormulaC26H38N2O2S
Molecular Weight442.67 g/mol
Exact Mass442.27
IUPAC NameN,N-dimethyl-3-(4-methylsulfanylphenoxy)-3-[4-(3-piperidin-1-ylpropoxy)phenyl]propan-1-amine
SMILESCSc1ccc(OC(CCN(C)C)c2ccc(OCCCN3CCCCC3)cc2)cc1
InChIInChI=1S/C26H38N2O2S/c1-27(2)20-16-26(30-24-12-14-25(31-3)15-13-24)22-8-10-23(11-9-22)29-21-7-19-28-17-5-4-6-18-28/h8-15,26H,4-7,16-21H2,1-3H3
InChIKeyWYKIMPHRITYBHB-UHFFFAOYSA-N
XLogP5.74
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.67
LogP ≤ 55.74
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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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-(4-methylsulfanylphenoxy)-3-[4-(3-piperidin-1-ylpropoxy)phenyl]propan-1-amine?
The IUPAC name of N,N-dimethyl-3-(4-methylsulfanylphenoxy)-3-[4-(3-piperidin-1-ylpropoxy)phenyl]propan-1-amine (CID 24947376) is N,N-dimethyl-3-(4-methylsulfanylphenoxy)-3-[4-(3-piperidin-1-ylpropoxy)phenyl]propan-1-amine.
What is the SMILES notation for N,N-dimethyl-3-(4-methylsulfanylphenoxy)-3-[4-(3-piperidin-1-ylpropoxy)phenyl]propan-1-amine?
The canonical SMILES for N,N-dimethyl-3-(4-methylsulfanylphenoxy)-3-[4-(3-piperidin-1-ylpropoxy)phenyl]propan-1-amine is CSc1ccc(OC(CCN(C)C)c2ccc(OCCCN3CCCCC3)cc2)cc1.
What is the InChIKey of N,N-dimethyl-3-(4-methylsulfanylphenoxy)-3-[4-(3-piperidin-1-ylpropoxy)phenyl]propan-1-amine?
The InChIKey is WYKIMPHRITYBHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N2O2S/c1-27(2)20-16-26(30-24-12-14-25(31-3)15-13-24)22-8-10-23(11-9-22)29-21-7-19-28-17-5-4-6-18-28/h8-15,26H,4-7,16-21H2,1-3H3.
What are the key properties of N,N-dimethyl-3-(4-methylsulfanylphenoxy)-3-[4-(3-piperidin-1-ylpropoxy)phenyl]propan-1-amine?
N,N-dimethyl-3-(4-methylsulfanylphenoxy)-3-[4-(3-piperidin-1-ylpropoxy)phenyl]propan-1-amine has a molecular weight of 442.67 g/mol, XLogP of 5.74, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-(4-methylsulfanylphenoxy)-3-[4-(3-piperidin-1-ylpropoxy)phenyl]propan-1-amine is sourced from PubChem (CID 24947376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).