5-[methoxy(phenyl)methyl]-4-methyl-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]-1,2,4-triazol-3-amine

C26H35N5O2 — CID 13189823

IUPAC5-[methoxy(phenyl)methyl]-4-methyl-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]-1,2,4-triazol-3-amine
SMILESCOC(c1ccccc1)c1nnc(NCCCOc2cccc(CN3CCCCC3)c2)n1C
InChIInChI=1S/C26H35N5O2/c1-30-25(24(32-2)22-12-5-3-6-13-22)28-29-26(30)27-15-10-18-33-23-14-9-11-21(19-23)20-31-16-7-4-8-17-31/h3,5-6,9,11-14,19,24H,4,7-8,10,15-18,20H2,1-2H3,(H,27,29)
InChIKeySQXMMVDYEXOQMF-UHFFFAOYSA-N
MW449.60 g/mol
LogP4.42
Rot. Bonds11

About 5-[methoxy(phenyl)methyl]-4-methyl-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]-1,2,4-triazol-3-amine

5-[methoxy(phenyl)methyl]-4-methyl-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]-1,2,4-triazol-3-amine (PubChem CID 13189823) has the molecular formula C26H35N5O2 and a molecular weight of 449.60 g/mol. Its IUPAC name is 5-[methoxy(phenyl)methyl]-4-methyl-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-[methoxy(phenyl)methyl]-4-methyl-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]-1,2,4-triazol-3-amine
PubChem CID13189823
Molecular FormulaC26H35N5O2
Molecular Weight449.60 g/mol
Exact Mass449.28
IUPAC Name5-[methoxy(phenyl)methyl]-4-methyl-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]-1,2,4-triazol-3-amine
SMILESCOC(c1ccccc1)c1nnc(NCCCOc2cccc(CN3CCCCC3)c2)n1C
InChIInChI=1S/C26H35N5O2/c1-30-25(24(32-2)22-12-5-3-6-13-22)28-29-26(30)27-15-10-18-33-23-14-9-11-21(19-23)20-31-16-7-4-8-17-31/h3,5-6,9,11-14,19,24H,4,7-8,10,15-18,20H2,1-2H3,(H,27,29)
InChIKeySQXMMVDYEXOQMF-UHFFFAOYSA-N
XLogP4.42
TPSA64.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 5-[methoxy(phenyl)methyl]-4-methyl-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]-1,2,4-triazol-3-amine?
The IUPAC name of 5-[methoxy(phenyl)methyl]-4-methyl-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]-1,2,4-triazol-3-amine (CID 13189823) is 5-[methoxy(phenyl)methyl]-4-methyl-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-[methoxy(phenyl)methyl]-4-methyl-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]-1,2,4-triazol-3-amine?
The canonical SMILES for 5-[methoxy(phenyl)methyl]-4-methyl-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]-1,2,4-triazol-3-amine is COC(c1ccccc1)c1nnc(NCCCOc2cccc(CN3CCCCC3)c2)n1C.
What is the InChIKey of 5-[methoxy(phenyl)methyl]-4-methyl-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]-1,2,4-triazol-3-amine?
The InChIKey is SQXMMVDYEXOQMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N5O2/c1-30-25(24(32-2)22-12-5-3-6-13-22)28-29-26(30)27-15-10-18-33-23-14-9-11-21(19-23)20-31-16-7-4-8-17-31/h3,5-6,9,11-14,19,24H,4,7-8,10,15-18,20H2,1-2H3,(H,27,29).
What are the key properties of 5-[methoxy(phenyl)methyl]-4-methyl-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]-1,2,4-triazol-3-amine?
5-[methoxy(phenyl)methyl]-4-methyl-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]-1,2,4-triazol-3-amine has a molecular weight of 449.60 g/mol, XLogP of 4.42, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[methoxy(phenyl)methyl]-4-methyl-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]-1,2,4-triazol-3-amine is sourced from PubChem (CID 13189823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).