2-[4-(5-pyrrolidin-1-ylpentoxy)phenyl]-4,5-dihydro-1,3-oxazole

C18H26N2O2 — CID 3007746

IUPAC2-[4-(5-pyrrolidin-1-ylpentoxy)phenyl]-4,5-dihydro-1,3-oxazole
SMILESc1cc(C2=NCCO2)ccc1OCCCCCN1CCCC1
InChIInChI=1S/C18H26N2O2/c1(2-11-20-12-3-4-13-20)5-14-21-17-8-6-16(7-9-17)18-19-10-15-22-18/h6-9H,1-5,10-15H2
InChIKeyJPACMJTWPJXOOX-UHFFFAOYSA-N
MW302.42 g/mol
LogP3.11
Rot. Bonds8

About 2-[4-(5-pyrrolidin-1-ylpentoxy)phenyl]-4,5-dihydro-1,3-oxazole

2-[4-(5-pyrrolidin-1-ylpentoxy)phenyl]-4,5-dihydro-1,3-oxazole (PubChem CID 3007746) has the molecular formula C18H26N2O2 and a molecular weight of 302.42 g/mol. Its IUPAC name is 2-[4-(5-pyrrolidin-1-ylpentoxy)phenyl]-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name2-[4-(5-pyrrolidin-1-ylpentoxy)phenyl]-4,5-dihydro-1,3-oxazole
PubChem CID3007746
Molecular FormulaC18H26N2O2
Molecular Weight302.42 g/mol
Exact Mass302.20
IUPAC Name2-[4-(5-pyrrolidin-1-ylpentoxy)phenyl]-4,5-dihydro-1,3-oxazole
SMILESc1cc(C2=NCCO2)ccc1OCCCCCN1CCCC1
InChIInChI=1S/C18H26N2O2/c1(2-11-20-12-3-4-13-20)5-14-21-17-8-6-16(7-9-17)18-19-10-15-22-18/h6-9H,1-5,10-15H2
InChIKeyJPACMJTWPJXOOX-UHFFFAOYSA-N
XLogP3.11
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 53.11
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 2-[4-(5-pyrrolidin-1-ylpentoxy)phenyl]-4,5-dihydro-1,3-oxazole?
The IUPAC name of 2-[4-(5-pyrrolidin-1-ylpentoxy)phenyl]-4,5-dihydro-1,3-oxazole (CID 3007746) is 2-[4-(5-pyrrolidin-1-ylpentoxy)phenyl]-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for 2-[4-(5-pyrrolidin-1-ylpentoxy)phenyl]-4,5-dihydro-1,3-oxazole?
The canonical SMILES for 2-[4-(5-pyrrolidin-1-ylpentoxy)phenyl]-4,5-dihydro-1,3-oxazole is c1cc(C2=NCCO2)ccc1OCCCCCN1CCCC1.
What is the InChIKey of 2-[4-(5-pyrrolidin-1-ylpentoxy)phenyl]-4,5-dihydro-1,3-oxazole?
The InChIKey is JPACMJTWPJXOOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O2/c1(2-11-20-12-3-4-13-20)5-14-21-17-8-6-16(7-9-17)18-19-10-15-22-18/h6-9H,1-5,10-15H2.
What are the key properties of 2-[4-(5-pyrrolidin-1-ylpentoxy)phenyl]-4,5-dihydro-1,3-oxazole?
2-[4-(5-pyrrolidin-1-ylpentoxy)phenyl]-4,5-dihydro-1,3-oxazole has a molecular weight of 302.42 g/mol, XLogP of 3.11, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-pyrrolidin-1-ylpentoxy)phenyl]-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 3007746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).