[3-[(3-chloro-2-hydroxypropyl)amino]-5-nitrophenyl]-piperidin-1-ylmethanone

C₁₅H₂₀ClN₃O₄ — CID 168638094

About [3-[(3-chloro-2-hydroxypropyl)amino]-5-nitrophenyl]-piperidin-1-ylmethanone

[3-[(3-chloro-2-hydroxypropyl)amino]-5-nitrophenyl]-piperidin-1-ylmethanone (PubChem CID 168638094) has the molecular formula C₁₅H₂₀ClN₃O₄ and a molecular weight of 341.80 g/mol. Its IUPAC name is [3-[(3-chloro-2-hydroxypropyl)amino]-5-nitrophenyl]-piperidin-1-ylmethanone.

Molecular Properties

• Compound Name: [3-[(3-chloro-2-hydroxypropyl)amino]-5-nitrophenyl]-piperidin-1-ylmethanone
• PubChem CID: 168638094
• Molecular Formula: C₁₅H₂₀ClN₃O₄
• Molecular Weight: 341.80 g/mol
• Exact Mass: 341.11
• IUPAC Name: [3-[(3-chloro-2-hydroxypropyl)amino]-5-nitrophenyl]-piperidin-1-ylmethanone
• SMILES: O=C(c1cc(NCC(O)CCl)cc([N+](=O)[O-])c1)N1CCCCC1
• InChI: InChI=1S/C15H20ClN3O4/c16-9-14(20)10-17-12-6-11(7-13(8-12)19(22)23)15(21)18-4-2-1-3-5-18/h6-8,14,17,20H,1-5,9-10H2
• InChIKey: ZTDBLUMPQRFMSH-UHFFFAOYSA-N
• XLogP: 2.23
• TPSA: 95.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	341.80
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[(3-chloro-2-hydroxypropyl)amino]-5-nitrophenyl]-piperidin-1-ylmethanone?

The IUPAC name of [3-[(3-chloro-2-hydroxypropyl)amino]-5-nitrophenyl]-piperidin-1-ylmethanone (CID 168638094) is [3-[(3-chloro-2-hydroxypropyl)amino]-5-nitrophenyl]-piperidin-1-ylmethanone.

What is the SMILES notation for [3-[(3-chloro-2-hydroxypropyl)amino]-5-nitrophenyl]-piperidin-1-ylmethanone?

The canonical SMILES for [3-[(3-chloro-2-hydroxypropyl)amino]-5-nitrophenyl]-piperidin-1-ylmethanone is O=C(c1cc(NCC(O)CCl)cc([N+](=O)[O-])c1)N1CCCCC1.

What is the InChIKey of [3-[(3-chloro-2-hydroxypropyl)amino]-5-nitrophenyl]-piperidin-1-ylmethanone?

The InChIKey is ZTDBLUMPQRFMSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3O4/c16-9-14(20)10-17-12-6-11(7-13(8-12)19(22)23)15(21)18-4-2-1-3-5-18/h6-8,14,17,20H,1-5,9-10H2.

What are the key properties of [3-[(3-chloro-2-hydroxypropyl)amino]-5-nitrophenyl]-piperidin-1-ylmethanone?

[3-[(3-chloro-2-hydroxypropyl)amino]-5-nitrophenyl]-piperidin-1-ylmethanone has a molecular weight of 341.80 g/mol, XLogP of 2.23, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(3-chloro-2-hydroxypropyl)amino]-5-nitrophenyl]-piperidin-1-ylmethanone is sourced from PubChem (CID 168638094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 168638094 — identifiers, structure, computed properties (public domain)

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