[2-[(3-chloro-2-hydroxypropyl)amino]phenyl]-(4-ethylpiperazin-1-yl)methanone

C₁₆H₂₄ClN₃O₂ — CID 168639993

About [2-[(3-chloro-2-hydroxypropyl)amino]phenyl]-(4-ethylpiperazin-1-yl)methanone

[2-[(3-chloro-2-hydroxypropyl)amino]phenyl]-(4-ethylpiperazin-1-yl)methanone (PubChem CID 168639993) has the molecular formula C₁₆H₂₄ClN₃O₂ and a molecular weight of 325.84 g/mol. Its IUPAC name is [2-[(3-chloro-2-hydroxypropyl)amino]phenyl]-(4-ethylpiperazin-1-yl)methanone.

Molecular Properties

• Compound Name: [2-[(3-chloro-2-hydroxypropyl)amino]phenyl]-(4-ethylpiperazin-1-yl)methanone
• PubChem CID: 168639993
• Molecular Formula: C₁₆H₂₄ClN₃O₂
• Molecular Weight: 325.84 g/mol
• Exact Mass: 325.16
• IUPAC Name: [2-[(3-chloro-2-hydroxypropyl)amino]phenyl]-(4-ethylpiperazin-1-yl)methanone
• SMILES: CCN1CCN(C(=O)c2ccccc2NCC(O)CCl)CC1
• InChI: InChI=1S/C16H24ClN3O2/c1-2-19-7-9-20(10-8-19)16(22)14-5-3-4-6-15(14)18-12-13(21)11-17/h3-6,13,18,21H,2,7-12H2,1H3
• InChIKey: YWBCLHJLXGTYJR-UHFFFAOYSA-N
• XLogP: 1.48
• TPSA: 55.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	325.84
LogP ≤ 5	1.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[(3-chloro-2-hydroxypropyl)amino]phenyl]-(4-ethylpiperazin-1-yl)methanone?

The IUPAC name of [2-[(3-chloro-2-hydroxypropyl)amino]phenyl]-(4-ethylpiperazin-1-yl)methanone (CID 168639993) is [2-[(3-chloro-2-hydroxypropyl)amino]phenyl]-(4-ethylpiperazin-1-yl)methanone.

What is the SMILES notation for [2-[(3-chloro-2-hydroxypropyl)amino]phenyl]-(4-ethylpiperazin-1-yl)methanone?

The canonical SMILES for [2-[(3-chloro-2-hydroxypropyl)amino]phenyl]-(4-ethylpiperazin-1-yl)methanone is CCN1CCN(C(=O)c2ccccc2NCC(O)CCl)CC1.

What is the InChIKey of [2-[(3-chloro-2-hydroxypropyl)amino]phenyl]-(4-ethylpiperazin-1-yl)methanone?

The InChIKey is YWBCLHJLXGTYJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClN3O2/c1-2-19-7-9-20(10-8-19)16(22)14-5-3-4-6-15(14)18-12-13(21)11-17/h3-6,13,18,21H,2,7-12H2,1H3.

What are the key properties of [2-[(3-chloro-2-hydroxypropyl)amino]phenyl]-(4-ethylpiperazin-1-yl)methanone?

[2-[(3-chloro-2-hydroxypropyl)amino]phenyl]-(4-ethylpiperazin-1-yl)methanone has a molecular weight of 325.84 g/mol, XLogP of 1.48, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(3-chloro-2-hydroxypropyl)amino]phenyl]-(4-ethylpiperazin-1-yl)methanone is sourced from PubChem (CID 168639993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 168639993 — identifiers, structure, computed properties (public domain)

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