[5-(2,4-dichlorophenyl)furan-2-yl]-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]methanone;dihydrochloride

C21H21Cl4N3O3 — CID 66797196

About [5-(2,4-dichlorophenyl)furan-2-yl]-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]methanone;dihydrochloride

[5-(2,4-dichlorophenyl)furan-2-yl]-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]methanone;dihydrochloride (PubChem CID 66797196) has the molecular formula C21H21Cl4N3O3 and a molecular weight of 505.23 g/mol. Its IUPAC name is [5-(2,4-dichlorophenyl)furan-2-yl]-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]methanone;dihydrochloride.

Molecular Properties

• Compound Name: [5-(2,4-dichlorophenyl)furan-2-yl]-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]methanone;dihydrochloride
• PubChem CID: 66797196
• Molecular Formula: C21H21Cl4N3O3
• Molecular Weight: 505.23 g/mol
• Exact Mass: 503.03
• IUPAC Name: [5-(2,4-dichlorophenyl)furan-2-yl]-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]methanone;dihydrochloride
• SMILES: Cl.Cl.O=C(c1ccc(-c2ccc(Cl)cc2Cl)o1)N1CCNCC1COc1cccnc1
• InChI: InChI=1S/C21H19Cl2N3O3.2ClH/c22-14-3-4-17(18(23)10-14)19-5-6-20(29-19)21(27)26-9-8-25-11-15(26)13-28-16-2-1-7-24-12-16;;/h1-7,10,12,15,25H,8-9,11,13H2;2*1H
• InChIKey: NEZXQCNPDZNUQZ-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 67.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.23
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [5-(2,4-dichlorophenyl)furan-2-yl]-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]methanone;dihydrochloride?

The IUPAC name of [5-(2,4-dichlorophenyl)furan-2-yl]-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]methanone;dihydrochloride (CID 66797196) is [5-(2,4-dichlorophenyl)furan-2-yl]-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]methanone;dihydrochloride.

What is the SMILES notation for [5-(2,4-dichlorophenyl)furan-2-yl]-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]methanone;dihydrochloride?

The canonical SMILES for [5-(2,4-dichlorophenyl)furan-2-yl]-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]methanone;dihydrochloride is Cl.Cl.O=C(c1ccc(-c2ccc(Cl)cc2Cl)o1)N1CCNCC1COc1cccnc1.

What is the InChIKey of [5-(2,4-dichlorophenyl)furan-2-yl]-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]methanone;dihydrochloride?

The InChIKey is NEZXQCNPDZNUQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2N3O3.2ClH/c22-14-3-4-17(18(23)10-14)19-5-6-20(29-19)21(27)26-9-8-25-11-15(26)13-28-16-2-1-7-24-12-16;;/h1-7,10,12,15,25H,8-9,11,13H2;2*1H.

What are the key properties of [5-(2,4-dichlorophenyl)furan-2-yl]-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]methanone;dihydrochloride?

[5-(2,4-dichlorophenyl)furan-2-yl]-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]methanone;dihydrochloride has a molecular weight of 505.23 g/mol, XLogP of 4.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(2,4-dichlorophenyl)furan-2-yl]-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]methanone;dihydrochloride is sourced from PubChem (CID 66797196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).