(2-aminophenyl)-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]methanone;dihydrochloride

C22H27Cl2N5O2 — CID 119946676

About (2-aminophenyl)-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]methanone;dihydrochloride

(2-aminophenyl)-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]methanone;dihydrochloride (PubChem CID 119946676) has the molecular formula C22H27Cl2N5O2 and a molecular weight of 464.40 g/mol. Its IUPAC name is (2-aminophenyl)-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]methanone;dihydrochloride.

Molecular Properties

• Compound Name: (2-aminophenyl)-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]methanone;dihydrochloride
• PubChem CID: 119946676
• Molecular Formula: C22H27Cl2N5O2
• Molecular Weight: 464.40 g/mol
• Exact Mass: 463.15
• IUPAC Name: (2-aminophenyl)-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]methanone;dihydrochloride
• SMILES: Cc1ccc(-c2noc(C(C)N3CCN(C(=O)c4ccccc4N)CC3)n2)cc1.Cl.Cl
• InChI: InChI=1S/C22H25N5O2.2ClH/c1-15-7-9-17(10-8-15)20-24-21(29-25-20)16(2)26-11-13-27(14-12-26)22(28)18-5-3-4-6-19(18)23;;/h3-10,16H,11-14,23H2,1-2H3;2*1H
• InChIKey: YTEREMFPZSCVMY-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 88.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.40
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2-aminophenyl)-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]methanone;dihydrochloride?

The IUPAC name of (2-aminophenyl)-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]methanone;dihydrochloride (CID 119946676) is (2-aminophenyl)-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]methanone;dihydrochloride.

What is the SMILES notation for (2-aminophenyl)-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]methanone;dihydrochloride?

The canonical SMILES for (2-aminophenyl)-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]methanone;dihydrochloride is Cc1ccc(-c2noc(C(C)N3CCN(C(=O)c4ccccc4N)CC3)n2)cc1.Cl.Cl.

What is the InChIKey of (2-aminophenyl)-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]methanone;dihydrochloride?

The InChIKey is YTEREMFPZSCVMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O2.2ClH/c1-15-7-9-17(10-8-15)20-24-21(29-25-20)16(2)26-11-13-27(14-12-26)22(28)18-5-3-4-6-19(18)23;;/h3-10,16H,11-14,23H2,1-2H3;2*1H.

What are the key properties of (2-aminophenyl)-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]methanone;dihydrochloride?

(2-aminophenyl)-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]methanone;dihydrochloride has a molecular weight of 464.40 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2-aminophenyl)-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]methanone;dihydrochloride is sourced from PubChem (CID 119946676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).