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

C26H38N2O3 — CID 24947379

IUPAC3-(4-methoxyphenoxy)-N,N-dimethyl-3-[4-(3-piperidin-1-ylpropoxy)phenyl]propan-1-amine
SMILESCOc1ccc(OC(CCN(C)C)c2ccc(OCCCN3CCCCC3)cc2)cc1
InChIInChI=1S/C26H38N2O3/c1-27(2)20-16-26(31-25-14-12-23(29-3)13-15-25)22-8-10-24(11-9-22)30-21-7-19-28-17-5-4-6-18-28/h8-15,26H,4-7,16-21H2,1-3H3
InChIKeyHXRQPFYBNJXVTR-UHFFFAOYSA-N
MW426.60 g/mol
LogP5.02
Rot. Bonds12

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

3-(4-methoxyphenoxy)-N,N-dimethyl-3-[4-(3-piperidin-1-ylpropoxy)phenyl]propan-1-amine (PubChem CID 24947379) has the molecular formula C26H38N2O3 and a molecular weight of 426.60 g/mol. Its IUPAC name is 3-(4-methoxyphenoxy)-N,N-dimethyl-3-[4-(3-piperidin-1-ylpropoxy)phenyl]propan-1-amine.

Molecular Properties

Compound Name3-(4-methoxyphenoxy)-N,N-dimethyl-3-[4-(3-piperidin-1-ylpropoxy)phenyl]propan-1-amine
PubChem CID24947379
Molecular FormulaC26H38N2O3
Molecular Weight426.60 g/mol
Exact Mass426.29
IUPAC Name3-(4-methoxyphenoxy)-N,N-dimethyl-3-[4-(3-piperidin-1-ylpropoxy)phenyl]propan-1-amine
SMILESCOc1ccc(OC(CCN(C)C)c2ccc(OCCCN3CCCCC3)cc2)cc1
InChIInChI=1S/C26H38N2O3/c1-27(2)20-16-26(31-25-14-12-23(29-3)13-15-25)22-8-10-24(11-9-22)30-21-7-19-28-17-5-4-6-18-28/h8-15,26H,4-7,16-21H2,1-3H3
InChIKeyHXRQPFYBNJXVTR-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-(4-methoxyphenoxy)-N,N-dimethyl-3-[4-(3-piperidin-1-ylpropoxy)phenyl]propan-1-amine?
The IUPAC name of 3-(4-methoxyphenoxy)-N,N-dimethyl-3-[4-(3-piperidin-1-ylpropoxy)phenyl]propan-1-amine (CID 24947379) is 3-(4-methoxyphenoxy)-N,N-dimethyl-3-[4-(3-piperidin-1-ylpropoxy)phenyl]propan-1-amine.
What is the SMILES notation for 3-(4-methoxyphenoxy)-N,N-dimethyl-3-[4-(3-piperidin-1-ylpropoxy)phenyl]propan-1-amine?
The canonical SMILES for 3-(4-methoxyphenoxy)-N,N-dimethyl-3-[4-(3-piperidin-1-ylpropoxy)phenyl]propan-1-amine is COc1ccc(OC(CCN(C)C)c2ccc(OCCCN3CCCCC3)cc2)cc1.
What is the InChIKey of 3-(4-methoxyphenoxy)-N,N-dimethyl-3-[4-(3-piperidin-1-ylpropoxy)phenyl]propan-1-amine?
The InChIKey is HXRQPFYBNJXVTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N2O3/c1-27(2)20-16-26(31-25-14-12-23(29-3)13-15-25)22-8-10-24(11-9-22)30-21-7-19-28-17-5-4-6-18-28/h8-15,26H,4-7,16-21H2,1-3H3.
What are the key properties of 3-(4-methoxyphenoxy)-N,N-dimethyl-3-[4-(3-piperidin-1-ylpropoxy)phenyl]propan-1-amine?
3-(4-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-(4-methoxyphenoxy)-N,N-dimethyl-3-[4-(3-piperidin-1-ylpropoxy)phenyl]propan-1-amine is sourced from PubChem (CID 24947379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).