N-(1,3-benzodioxol-5-ylmethyl)-1-[3-(4-ethylphenoxy)pyrazin-2-yl]piperidine-4-carboxamide

C26H28N4O4 — CID 50834330

About N-(1,3-benzodioxol-5-ylmethyl)-1-[3-(4-ethylphenoxy)pyrazin-2-yl]piperidine-4-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-1-[3-(4-ethylphenoxy)pyrazin-2-yl]piperidine-4-carboxamide (PubChem CID 50834330) has the molecular formula C26H28N4O4 and a molecular weight of 460.53 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-1-[3-(4-ethylphenoxy)pyrazin-2-yl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-1-[3-(4-ethylphenoxy)pyrazin-2-yl]piperidine-4-carboxamide
• PubChem CID: 50834330
• Molecular Formula: C26H28N4O4
• Molecular Weight: 460.53 g/mol
• Exact Mass: 460.21
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-1-[3-(4-ethylphenoxy)pyrazin-2-yl]piperidine-4-carboxamide
• SMILES: CCc1ccc(Oc2nccnc2N2CCC(C(=O)NCc3ccc4c(c3)OCO4)CC2)cc1
• InChI: InChI=1S/C26H28N4O4/c1-2-18-3-6-21(7-4-18)34-26-24(27-11-12-28-26)30-13-9-20(10-14-30)25(31)29-16-19-5-8-22-23(15-19)33-17-32-22/h3-8,11-12,15,20H,2,9-10,13-14,16-17H2,1H3,(H,29,31)
• InChIKey: SZULLNDHPSNLKH-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 85.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.53
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-[3-(4-ethylphenoxy)pyrazin-2-yl]piperidine-4-carboxamide?

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-[3-(4-ethylphenoxy)pyrazin-2-yl]piperidine-4-carboxamide (CID 50834330) is N-(1,3-benzodioxol-5-ylmethyl)-1-[3-(4-ethylphenoxy)pyrazin-2-yl]piperidine-4-carboxamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-1-[3-(4-ethylphenoxy)pyrazin-2-yl]piperidine-4-carboxamide?

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-1-[3-(4-ethylphenoxy)pyrazin-2-yl]piperidine-4-carboxamide is CCc1ccc(Oc2nccnc2N2CCC(C(=O)NCc3ccc4c(c3)OCO4)CC2)cc1.

What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-1-[3-(4-ethylphenoxy)pyrazin-2-yl]piperidine-4-carboxamide?

The InChIKey is SZULLNDHPSNLKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O4/c1-2-18-3-6-21(7-4-18)34-26-24(27-11-12-28-26)30-13-9-20(10-14-30)25(31)29-16-19-5-8-22-23(15-19)33-17-32-22/h3-8,11-12,15,20H,2,9-10,13-14,16-17H2,1H3,(H,29,31).

What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-1-[3-(4-ethylphenoxy)pyrazin-2-yl]piperidine-4-carboxamide?

N-(1,3-benzodioxol-5-ylmethyl)-1-[3-(4-ethylphenoxy)pyrazin-2-yl]piperidine-4-carboxamide has a molecular weight of 460.53 g/mol, XLogP of 4.09, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-ylmethyl)-1-[3-(4-ethylphenoxy)pyrazin-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 50834330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).