6-(3-piperidin-1-ylpropoxy)-2-[4-(3-piperidin-1-ylpropoxy)phenyl]-1,3-benzoxazole

C29H39N3O3 — CID 45137909

IUPAC6-(3-piperidin-1-ylpropoxy)-2-[4-(3-piperidin-1-ylpropoxy)phenyl]-1,3-benzoxazole
SMILESc1cc(-c2nc3ccc(OCCCN4CCCCC4)cc3o2)ccc1OCCCN1CCCCC1
InChIInChI=1S/C29H39N3O3/c1-3-15-31(16-4-1)19-7-21-33-25-11-9-24(10-12-25)29-30-27-14-13-26(23-28(27)35-29)34-22-8-20-32-17-5-2-6-18-32/h9-14,23H,1-8,15-22H2
InChIKeyMUUCWDTTXKQBAS-UHFFFAOYSA-N
MW477.65 g/mol
LogP6.00
Rot. Bonds11

About 6-(3-piperidin-1-ylpropoxy)-2-[4-(3-piperidin-1-ylpropoxy)phenyl]-1,3-benzoxazole

6-(3-piperidin-1-ylpropoxy)-2-[4-(3-piperidin-1-ylpropoxy)phenyl]-1,3-benzoxazole (PubChem CID 45137909) has the molecular formula C29H39N3O3 and a molecular weight of 477.65 g/mol. Its IUPAC name is 6-(3-piperidin-1-ylpropoxy)-2-[4-(3-piperidin-1-ylpropoxy)phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name6-(3-piperidin-1-ylpropoxy)-2-[4-(3-piperidin-1-ylpropoxy)phenyl]-1,3-benzoxazole
PubChem CID45137909
Molecular FormulaC29H39N3O3
Molecular Weight477.65 g/mol
Exact Mass477.30
IUPAC Name6-(3-piperidin-1-ylpropoxy)-2-[4-(3-piperidin-1-ylpropoxy)phenyl]-1,3-benzoxazole
SMILESc1cc(-c2nc3ccc(OCCCN4CCCCC4)cc3o2)ccc1OCCCN1CCCCC1
InChIInChI=1S/C29H39N3O3/c1-3-15-31(16-4-1)19-7-21-33-25-11-9-24(10-12-25)29-30-27-14-13-26(23-28(27)35-29)34-22-8-20-32-17-5-2-6-18-32/h9-14,23H,1-8,15-22H2
InChIKeyMUUCWDTTXKQBAS-UHFFFAOYSA-N
XLogP6.00
TPSA50.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.65
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 6-(3-piperidin-1-ylpropoxy)-2-[4-(3-piperidin-1-ylpropoxy)phenyl]-1,3-benzoxazole?
The IUPAC name of 6-(3-piperidin-1-ylpropoxy)-2-[4-(3-piperidin-1-ylpropoxy)phenyl]-1,3-benzoxazole (CID 45137909) is 6-(3-piperidin-1-ylpropoxy)-2-[4-(3-piperidin-1-ylpropoxy)phenyl]-1,3-benzoxazole.
What is the SMILES notation for 6-(3-piperidin-1-ylpropoxy)-2-[4-(3-piperidin-1-ylpropoxy)phenyl]-1,3-benzoxazole?
The canonical SMILES for 6-(3-piperidin-1-ylpropoxy)-2-[4-(3-piperidin-1-ylpropoxy)phenyl]-1,3-benzoxazole is c1cc(-c2nc3ccc(OCCCN4CCCCC4)cc3o2)ccc1OCCCN1CCCCC1.
What is the InChIKey of 6-(3-piperidin-1-ylpropoxy)-2-[4-(3-piperidin-1-ylpropoxy)phenyl]-1,3-benzoxazole?
The InChIKey is MUUCWDTTXKQBAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N3O3/c1-3-15-31(16-4-1)19-7-21-33-25-11-9-24(10-12-25)29-30-27-14-13-26(23-28(27)35-29)34-22-8-20-32-17-5-2-6-18-32/h9-14,23H,1-8,15-22H2.
What are the key properties of 6-(3-piperidin-1-ylpropoxy)-2-[4-(3-piperidin-1-ylpropoxy)phenyl]-1,3-benzoxazole?
6-(3-piperidin-1-ylpropoxy)-2-[4-(3-piperidin-1-ylpropoxy)phenyl]-1,3-benzoxazole has a molecular weight of 477.65 g/mol, XLogP of 6.00, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-piperidin-1-ylpropoxy)-2-[4-(3-piperidin-1-ylpropoxy)phenyl]-1,3-benzoxazole is sourced from PubChem (CID 45137909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).