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

C26H38N2O3 — CID 24947573

IUPAC3-(3-methoxyphenoxy)-N,N-dimethyl-3-[4-(3-piperidin-1-ylpropoxy)phenyl]propan-1-amine
SMILESCOc1cccc(OC(CCN(C)C)c2ccc(OCCCN3CCCCC3)cc2)c1
InChIInChI=1S/C26H38N2O3/c1-27(2)19-15-26(31-25-10-7-9-24(21-25)29-3)22-11-13-23(14-12-22)30-20-8-18-28-16-5-4-6-17-28/h7,9-14,21,26H,4-6,8,15-20H2,1-3H3
InChIKeyVUURKLOSWJVNJP-UHFFFAOYSA-N
MW426.60 g/mol
LogP5.02
Rot. Bonds12

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

3-(3-methoxyphenoxy)-N,N-dimethyl-3-[4-(3-piperidin-1-ylpropoxy)phenyl]propan-1-amine (PubChem CID 24947573) has the molecular formula C26H38N2O3 and a molecular weight of 426.60 g/mol. Its IUPAC name is 3-(3-methoxyphenoxy)-N,N-dimethyl-3-[4-(3-piperidin-1-ylpropoxy)phenyl]propan-1-amine.

Molecular Properties

Compound Name3-(3-methoxyphenoxy)-N,N-dimethyl-3-[4-(3-piperidin-1-ylpropoxy)phenyl]propan-1-amine
PubChem CID24947573
Molecular FormulaC26H38N2O3
Molecular Weight426.60 g/mol
Exact Mass426.29
IUPAC Name3-(3-methoxyphenoxy)-N,N-dimethyl-3-[4-(3-piperidin-1-ylpropoxy)phenyl]propan-1-amine
SMILESCOc1cccc(OC(CCN(C)C)c2ccc(OCCCN3CCCCC3)cc2)c1
InChIInChI=1S/C26H38N2O3/c1-27(2)19-15-26(31-25-10-7-9-24(21-25)29-3)22-11-13-23(14-12-22)30-20-8-18-28-16-5-4-6-17-28/h7,9-14,21,26H,4-6,8,15-20H2,1-3H3
InChIKeyVUURKLOSWJVNJP-UHFFFAOYSA-N
XLogP5.02
TPSA34.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.60
LogP ≤ 55.02
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 3-(3-methoxyphenoxy)-N,N-dimethyl-3-[4-(3-piperidin-1-ylpropoxy)phenyl]propan-1-amine?
The IUPAC name of 3-(3-methoxyphenoxy)-N,N-dimethyl-3-[4-(3-piperidin-1-ylpropoxy)phenyl]propan-1-amine (CID 24947573) is 3-(3-methoxyphenoxy)-N,N-dimethyl-3-[4-(3-piperidin-1-ylpropoxy)phenyl]propan-1-amine.
What is the SMILES notation for 3-(3-methoxyphenoxy)-N,N-dimethyl-3-[4-(3-piperidin-1-ylpropoxy)phenyl]propan-1-amine?
The canonical SMILES for 3-(3-methoxyphenoxy)-N,N-dimethyl-3-[4-(3-piperidin-1-ylpropoxy)phenyl]propan-1-amine is COc1cccc(OC(CCN(C)C)c2ccc(OCCCN3CCCCC3)cc2)c1.
What is the InChIKey of 3-(3-methoxyphenoxy)-N,N-dimethyl-3-[4-(3-piperidin-1-ylpropoxy)phenyl]propan-1-amine?
The InChIKey is VUURKLOSWJVNJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N2O3/c1-27(2)19-15-26(31-25-10-7-9-24(21-25)29-3)22-11-13-23(14-12-22)30-20-8-18-28-16-5-4-6-17-28/h7,9-14,21,26H,4-6,8,15-20H2,1-3H3.
What are the key properties of 3-(3-methoxyphenoxy)-N,N-dimethyl-3-[4-(3-piperidin-1-ylpropoxy)phenyl]propan-1-amine?
3-(3-methoxyphenoxy)-N,N-dimethyl-3-[4-(3-piperidin-1-ylpropoxy)phenyl]propan-1-amine has a molecular weight of 426.60 g/mol, XLogP of 5.02, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxyphenoxy)-N,N-dimethyl-3-[4-(3-piperidin-1-ylpropoxy)phenyl]propan-1-amine is sourced from PubChem (CID 24947573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).