1-[4-[3-[(5-ethyl-2-pyridinyl)oxy]propyl]piperazin-1-yl]-4-methylpentan-1-one

C20H33N3O2 — CID 171554389

IUPAC1-[4-[3-[(5-ethyl-2-pyridinyl)oxy]propyl]piperazin-1-yl]-4-methylpentan-1-one
SMILESCCc1ccc(OCCCN2CCN(C(=O)CCC(C)C)CC2)nc1
InChIInChI=1S/C20H33N3O2/c1-4-18-7-8-19(21-16-18)25-15-5-10-22-11-13-23(14-12-22)20(24)9-6-17(2)3/h7-8,16-17H,4-6,9-15H2,1-3H3
InChIKeyQNPLAGCZBBYKTL-UHFFFAOYSA-N
MW347.50 g/mol
LogP2.99
Rot. Bonds9

About 1-[4-[3-[(5-ethyl-2-pyridinyl)oxy]propyl]piperazin-1-yl]-4-methylpentan-1-one

1-[4-[3-[(5-ethyl-2-pyridinyl)oxy]propyl]piperazin-1-yl]-4-methylpentan-1-one (PubChem CID 171554389) has the molecular formula C20H33N3O2 and a molecular weight of 347.50 g/mol. Its IUPAC name is 1-[4-[3-[(5-ethyl-2-pyridinyl)oxy]propyl]piperazin-1-yl]-4-methylpentan-1-one.

Molecular Properties

Compound Name1-[4-[3-[(5-ethyl-2-pyridinyl)oxy]propyl]piperazin-1-yl]-4-methylpentan-1-one
PubChem CID171554389
Molecular FormulaC20H33N3O2
Molecular Weight347.50 g/mol
Exact Mass347.26
IUPAC Name1-[4-[3-[(5-ethyl-2-pyridinyl)oxy]propyl]piperazin-1-yl]-4-methylpentan-1-one
SMILESCCc1ccc(OCCCN2CCN(C(=O)CCC(C)C)CC2)nc1
InChIInChI=1S/C20H33N3O2/c1-4-18-7-8-19(21-16-18)25-15-5-10-22-11-13-23(14-12-22)20(24)9-6-17(2)3/h7-8,16-17H,4-6,9-15H2,1-3H3
InChIKeyQNPLAGCZBBYKTL-UHFFFAOYSA-N
XLogP2.99
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.50
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[(5-ethyl-2-pyridinyl)oxy]propyl]piperazin-1-yl]-4-methylpentan-1-one?
The IUPAC name of 1-[4-[3-[(5-ethyl-2-pyridinyl)oxy]propyl]piperazin-1-yl]-4-methylpentan-1-one (CID 171554389) is 1-[4-[3-[(5-ethyl-2-pyridinyl)oxy]propyl]piperazin-1-yl]-4-methylpentan-1-one.
What is the SMILES notation for 1-[4-[3-[(5-ethyl-2-pyridinyl)oxy]propyl]piperazin-1-yl]-4-methylpentan-1-one?
The canonical SMILES for 1-[4-[3-[(5-ethyl-2-pyridinyl)oxy]propyl]piperazin-1-yl]-4-methylpentan-1-one is CCc1ccc(OCCCN2CCN(C(=O)CCC(C)C)CC2)nc1.
What is the InChIKey of 1-[4-[3-[(5-ethyl-2-pyridinyl)oxy]propyl]piperazin-1-yl]-4-methylpentan-1-one?
The InChIKey is QNPLAGCZBBYKTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O2/c1-4-18-7-8-19(21-16-18)25-15-5-10-22-11-13-23(14-12-22)20(24)9-6-17(2)3/h7-8,16-17H,4-6,9-15H2,1-3H3.
What are the key properties of 1-[4-[3-[(5-ethyl-2-pyridinyl)oxy]propyl]piperazin-1-yl]-4-methylpentan-1-one?
1-[4-[3-[(5-ethyl-2-pyridinyl)oxy]propyl]piperazin-1-yl]-4-methylpentan-1-one has a molecular weight of 347.50 g/mol, XLogP of 2.99, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[(5-ethyl-2-pyridinyl)oxy]propyl]piperazin-1-yl]-4-methylpentan-1-one is sourced from PubChem (CID 171554389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).