2-[1-[4-[(3-phenyl-2,3-dihydro-1,4-benzodioxin-2-yl)methoxy]butyl]piperidin-4-yl]-1,3-benzoxazole

C31H34N2O4 — CID 85471164

IUPAC2-[1-[4-[(3-phenyl-2,3-dihydro-1,4-benzodioxin-2-yl)methoxy]butyl]piperidin-4-yl]-1,3-benzoxazole
SMILESc1ccc(C2Oc3ccccc3OC2COCCCCN2CCC(c3nc4ccccc4o3)CC2)cc1
InChIInChI=1S/C31H34N2O4/c1-2-10-23(11-3-1)30-29(35-27-14-6-7-15-28(27)36-30)22-34-21-9-8-18-33-19-16-24(17-20-33)31-32-25-12-4-5-13-26(25)37-31/h1-7,10-15,24,29-30H,8-9,16-22H2
InChIKeyHZTVKBSBVZCKLR-UHFFFAOYSA-N
MW498.62 g/mol
LogP6.39
Rot. Bonds9

About 2-[1-[4-[(3-phenyl-2,3-dihydro-1,4-benzodioxin-2-yl)methoxy]butyl]piperidin-4-yl]-1,3-benzoxazole

2-[1-[4-[(3-phenyl-2,3-dihydro-1,4-benzodioxin-2-yl)methoxy]butyl]piperidin-4-yl]-1,3-benzoxazole (PubChem CID 85471164) has the molecular formula C31H34N2O4 and a molecular weight of 498.62 g/mol. Its IUPAC name is 2-[1-[4-[(3-phenyl-2,3-dihydro-1,4-benzodioxin-2-yl)methoxy]butyl]piperidin-4-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[1-[4-[(3-phenyl-2,3-dihydro-1,4-benzodioxin-2-yl)methoxy]butyl]piperidin-4-yl]-1,3-benzoxazole
PubChem CID85471164
Molecular FormulaC31H34N2O4
Molecular Weight498.62 g/mol
Exact Mass498.25
IUPAC Name2-[1-[4-[(3-phenyl-2,3-dihydro-1,4-benzodioxin-2-yl)methoxy]butyl]piperidin-4-yl]-1,3-benzoxazole
SMILESc1ccc(C2Oc3ccccc3OC2COCCCCN2CCC(c3nc4ccccc4o3)CC2)cc1
InChIInChI=1S/C31H34N2O4/c1-2-10-23(11-3-1)30-29(35-27-14-6-7-15-28(27)36-30)22-34-21-9-8-18-33-19-16-24(17-20-33)31-32-25-12-4-5-13-26(25)37-31/h1-7,10-15,24,29-30H,8-9,16-22H2
InChIKeyHZTVKBSBVZCKLR-UHFFFAOYSA-N
XLogP6.39
TPSA56.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.62
LogP ≤ 56.39
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 2-[1-[4-[(3-phenyl-2,3-dihydro-1,4-benzodioxin-2-yl)methoxy]butyl]piperidin-4-yl]-1,3-benzoxazole?
The IUPAC name of 2-[1-[4-[(3-phenyl-2,3-dihydro-1,4-benzodioxin-2-yl)methoxy]butyl]piperidin-4-yl]-1,3-benzoxazole (CID 85471164) is 2-[1-[4-[(3-phenyl-2,3-dihydro-1,4-benzodioxin-2-yl)methoxy]butyl]piperidin-4-yl]-1,3-benzoxazole.
What is the SMILES notation for 2-[1-[4-[(3-phenyl-2,3-dihydro-1,4-benzodioxin-2-yl)methoxy]butyl]piperidin-4-yl]-1,3-benzoxazole?
The canonical SMILES for 2-[1-[4-[(3-phenyl-2,3-dihydro-1,4-benzodioxin-2-yl)methoxy]butyl]piperidin-4-yl]-1,3-benzoxazole is c1ccc(C2Oc3ccccc3OC2COCCCCN2CCC(c3nc4ccccc4o3)CC2)cc1.
What is the InChIKey of 2-[1-[4-[(3-phenyl-2,3-dihydro-1,4-benzodioxin-2-yl)methoxy]butyl]piperidin-4-yl]-1,3-benzoxazole?
The InChIKey is HZTVKBSBVZCKLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O4/c1-2-10-23(11-3-1)30-29(35-27-14-6-7-15-28(27)36-30)22-34-21-9-8-18-33-19-16-24(17-20-33)31-32-25-12-4-5-13-26(25)37-31/h1-7,10-15,24,29-30H,8-9,16-22H2.
What are the key properties of 2-[1-[4-[(3-phenyl-2,3-dihydro-1,4-benzodioxin-2-yl)methoxy]butyl]piperidin-4-yl]-1,3-benzoxazole?
2-[1-[4-[(3-phenyl-2,3-dihydro-1,4-benzodioxin-2-yl)methoxy]butyl]piperidin-4-yl]-1,3-benzoxazole has a molecular weight of 498.62 g/mol, XLogP of 6.39, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-[(3-phenyl-2,3-dihydro-1,4-benzodioxin-2-yl)methoxy]butyl]piperidin-4-yl]-1,3-benzoxazole is sourced from PubChem (CID 85471164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).