[2-(3-aminopropoxy)-4-chlorophenyl]-(4-pyridin-3-ylpiperazin-1-yl)methanone

C₁₉H₂₃ClN₄O₂ — CID 118794900

About [2-(3-aminopropoxy)-4-chlorophenyl]-(4-pyridin-3-ylpiperazin-1-yl)methanone

[2-(3-aminopropoxy)-4-chlorophenyl]-(4-pyridin-3-ylpiperazin-1-yl)methanone (PubChem CID 118794900) has the molecular formula C₁₉H₂₃ClN₄O₂ and a molecular weight of 374.87 g/mol. Its IUPAC name is [2-(3-aminopropoxy)-4-chlorophenyl]-(4-pyridin-3-ylpiperazin-1-yl)methanone.

Molecular Properties

• Compound Name: [2-(3-aminopropoxy)-4-chlorophenyl]-(4-pyridin-3-ylpiperazin-1-yl)methanone
• PubChem CID: 118794900
• Molecular Formula: C₁₉H₂₃ClN₄O₂
• Molecular Weight: 374.87 g/mol
• Exact Mass: 374.15
• IUPAC Name: [2-(3-aminopropoxy)-4-chlorophenyl]-(4-pyridin-3-ylpiperazin-1-yl)methanone
• SMILES: NCCCOc1cc(Cl)ccc1C(=O)N1CCN(c2cccnc2)CC1
• InChI: InChI=1S/C19H23ClN4O2/c20-15-4-5-17(18(13-15)26-12-2-6-21)19(25)24-10-8-23(9-11-24)16-3-1-7-22-14-16/h1,3-5,7,13-14H,2,6,8-12,21H2
• InChIKey: ZIGWTLAXSXSEJR-UHFFFAOYSA-N
• XLogP: 2.42
• TPSA: 71.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	374.87
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-(3-aminopropoxy)-4-chlorophenyl]-(4-pyridin-3-ylpiperazin-1-yl)methanone?

The IUPAC name of [2-(3-aminopropoxy)-4-chlorophenyl]-(4-pyridin-3-ylpiperazin-1-yl)methanone (CID 118794900) is [2-(3-aminopropoxy)-4-chlorophenyl]-(4-pyridin-3-ylpiperazin-1-yl)methanone.

What is the SMILES notation for [2-(3-aminopropoxy)-4-chlorophenyl]-(4-pyridin-3-ylpiperazin-1-yl)methanone?

The canonical SMILES for [2-(3-aminopropoxy)-4-chlorophenyl]-(4-pyridin-3-ylpiperazin-1-yl)methanone is NCCCOc1cc(Cl)ccc1C(=O)N1CCN(c2cccnc2)CC1.

What is the InChIKey of [2-(3-aminopropoxy)-4-chlorophenyl]-(4-pyridin-3-ylpiperazin-1-yl)methanone?

The InChIKey is ZIGWTLAXSXSEJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN4O2/c20-15-4-5-17(18(13-15)26-12-2-6-21)19(25)24-10-8-23(9-11-24)16-3-1-7-22-14-16/h1,3-5,7,13-14H,2,6,8-12,21H2.

What are the key properties of [2-(3-aminopropoxy)-4-chlorophenyl]-(4-pyridin-3-ylpiperazin-1-yl)methanone?

[2-(3-aminopropoxy)-4-chlorophenyl]-(4-pyridin-3-ylpiperazin-1-yl)methanone has a molecular weight of 374.87 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(3-aminopropoxy)-4-chlorophenyl]-(4-pyridin-3-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 118794900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118794900 — identifiers, structure, computed properties (public domain)

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