potassium 2-[4-methyl-5-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]-1,2,4-triazol-3-yl]acetate

C20H28KN5O3 — CID 70484436

About potassium 2-[4-methyl-5-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]-1,2,4-triazol-3-yl]acetate

potassium 2-[4-methyl-5-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]-1,2,4-triazol-3-yl]acetate (PubChem CID 70484436) has the molecular formula C20H28KN5O3 and a molecular weight of 425.57 g/mol. Its IUPAC name is potassium 2-[4-methyl-5-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]-1,2,4-triazol-3-yl]acetate.

Molecular Properties

• Compound Name: potassium 2-[4-methyl-5-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]-1,2,4-triazol-3-yl]acetate
• PubChem CID: 70484436
• Molecular Formula: C20H28KN5O3
• Molecular Weight: 425.57 g/mol
• Exact Mass: 425.18
• IUPAC Name: potassium 2-[4-methyl-5-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]-1,2,4-triazol-3-yl]acetate
• SMILES: Cn1c(CC(=O)[O-])nnc1NCCCOc1cccc(CN2CCCCC2)c1.[K+]
• InChI: InChI=1S/C20H29N5O3.K/c1-24-18(14-19(26)27)22-23-20(24)21-9-6-12-28-17-8-5-7-16(13-17)15-25-10-3-2-4-11-25;/h5,7-8,13H,2-4,6,9-12,14-15H2,1H3,(H,21,23)(H,26,27);/q;+1/p-1
• InChIKey: UEUJMLNHUXWNJO-UHFFFAOYSA-M
• XLogP: -2.02
• TPSA: 95.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.57
LogP ≤ 5	-2.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of potassium 2-[4-methyl-5-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]-1,2,4-triazol-3-yl]acetate?

The IUPAC name of potassium 2-[4-methyl-5-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]-1,2,4-triazol-3-yl]acetate (CID 70484436) is potassium 2-[4-methyl-5-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]-1,2,4-triazol-3-yl]acetate.

What is the SMILES notation for potassium 2-[4-methyl-5-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]-1,2,4-triazol-3-yl]acetate?

The canonical SMILES for potassium 2-[4-methyl-5-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]-1,2,4-triazol-3-yl]acetate is Cn1c(CC(=O)[O-])nnc1NCCCOc1cccc(CN2CCCCC2)c1.[K+].

What is the InChIKey of potassium 2-[4-methyl-5-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]-1,2,4-triazol-3-yl]acetate?

The InChIKey is UEUJMLNHUXWNJO-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H29N5O3.K/c1-24-18(14-19(26)27)22-23-20(24)21-9-6-12-28-17-8-5-7-16(13-17)15-25-10-3-2-4-11-25;/h5,7-8,13H,2-4,6,9-12,14-15H2,1H3,(H,21,23)(H,26,27);/q;+1/p-1.

What are the key properties of potassium 2-[4-methyl-5-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]-1,2,4-triazol-3-yl]acetate?

potassium 2-[4-methyl-5-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]-1,2,4-triazol-3-yl]acetate has a molecular weight of 425.57 g/mol, XLogP of -2.02, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for potassium 2-[4-methyl-5-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]-1,2,4-triazol-3-yl]acetate is sourced from PubChem (CID 70484436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).