2-[1-[5-[(3-phenyl-2,3-dihydro-1,4-benzodioxin-2-yl)methoxy]pentyl]piperidin-4-yl]-1,3-benzoxazole

C32H36N2O4 — CID 85471286

IUPAC2-[1-[5-[(3-phenyl-2,3-dihydro-1,4-benzodioxin-2-yl)methoxy]pentyl]piperidin-4-yl]-1,3-benzoxazole
SMILESc1ccc(C2Oc3ccccc3OC2COCCCCCN2CCC(c3nc4ccccc4o3)CC2)cc1
InChIInChI=1S/C32H36N2O4/c1-3-11-24(12-4-1)31-30(36-28-15-7-8-16-29(28)37-31)23-35-22-10-2-9-19-34-20-17-25(18-21-34)32-33-26-13-5-6-14-27(26)38-32/h1,3-8,11-16,25,30-31H,2,9-10,17-23H2
InChIKeyJUYOUNCVTDPWBT-UHFFFAOYSA-N
MW512.65 g/mol
LogP6.78
Rot. Bonds10

About 2-[1-[5-[(3-phenyl-2,3-dihydro-1,4-benzodioxin-2-yl)methoxy]pentyl]piperidin-4-yl]-1,3-benzoxazole

2-[1-[5-[(3-phenyl-2,3-dihydro-1,4-benzodioxin-2-yl)methoxy]pentyl]piperidin-4-yl]-1,3-benzoxazole (PubChem CID 85471286) has the molecular formula C32H36N2O4 and a molecular weight of 512.65 g/mol. Its IUPAC name is 2-[1-[5-[(3-phenyl-2,3-dihydro-1,4-benzodioxin-2-yl)methoxy]pentyl]piperidin-4-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[1-[5-[(3-phenyl-2,3-dihydro-1,4-benzodioxin-2-yl)methoxy]pentyl]piperidin-4-yl]-1,3-benzoxazole
PubChem CID85471286
Molecular FormulaC32H36N2O4
Molecular Weight512.65 g/mol
Exact Mass512.27
IUPAC Name2-[1-[5-[(3-phenyl-2,3-dihydro-1,4-benzodioxin-2-yl)methoxy]pentyl]piperidin-4-yl]-1,3-benzoxazole
SMILESc1ccc(C2Oc3ccccc3OC2COCCCCCN2CCC(c3nc4ccccc4o3)CC2)cc1
InChIInChI=1S/C32H36N2O4/c1-3-11-24(12-4-1)31-30(36-28-15-7-8-16-29(28)37-31)23-35-22-10-2-9-19-34-20-17-25(18-21-34)32-33-26-13-5-6-14-27(26)38-32/h1,3-8,11-16,25,30-31H,2,9-10,17-23H2
InChIKeyJUYOUNCVTDPWBT-UHFFFAOYSA-N
XLogP6.78
TPSA56.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.65
LogP ≤ 56.78
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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Related Compounds

CID 57397746
CID 57397746
CID 72545784
CID 72545784
CID 85471164
CID 85471164
CID 126961644
CID 126961644
CID 126961645
CID 126961645
CID 126961651
CID 126961651
CID 126961652
CID 126961652
CID 645520
CID 645520
CID 653288
CID 653288
CID 1296394
CID 1296394
CID 14146349
CID 14146349
CID 14146362
CID 14146362

Frequently Asked Questions

What is the IUPAC name of 2-[1-[5-[(3-phenyl-2,3-dihydro-1,4-benzodioxin-2-yl)methoxy]pentyl]piperidin-4-yl]-1,3-benzoxazole?
The IUPAC name of 2-[1-[5-[(3-phenyl-2,3-dihydro-1,4-benzodioxin-2-yl)methoxy]pentyl]piperidin-4-yl]-1,3-benzoxazole (CID 85471286) is 2-[1-[5-[(3-phenyl-2,3-dihydro-1,4-benzodioxin-2-yl)methoxy]pentyl]piperidin-4-yl]-1,3-benzoxazole.
What is the SMILES notation for 2-[1-[5-[(3-phenyl-2,3-dihydro-1,4-benzodioxin-2-yl)methoxy]pentyl]piperidin-4-yl]-1,3-benzoxazole?
The canonical SMILES for 2-[1-[5-[(3-phenyl-2,3-dihydro-1,4-benzodioxin-2-yl)methoxy]pentyl]piperidin-4-yl]-1,3-benzoxazole is c1ccc(C2Oc3ccccc3OC2COCCCCCN2CCC(c3nc4ccccc4o3)CC2)cc1.
What is the InChIKey of 2-[1-[5-[(3-phenyl-2,3-dihydro-1,4-benzodioxin-2-yl)methoxy]pentyl]piperidin-4-yl]-1,3-benzoxazole?
The InChIKey is JUYOUNCVTDPWBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N2O4/c1-3-11-24(12-4-1)31-30(36-28-15-7-8-16-29(28)37-31)23-35-22-10-2-9-19-34-20-17-25(18-21-34)32-33-26-13-5-6-14-27(26)38-32/h1,3-8,11-16,25,30-31H,2,9-10,17-23H2.
What are the key properties of 2-[1-[5-[(3-phenyl-2,3-dihydro-1,4-benzodioxin-2-yl)methoxy]pentyl]piperidin-4-yl]-1,3-benzoxazole?
2-[1-[5-[(3-phenyl-2,3-dihydro-1,4-benzodioxin-2-yl)methoxy]pentyl]piperidin-4-yl]-1,3-benzoxazole has a molecular weight of 512.65 g/mol, XLogP of 6.78, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[5-[(3-phenyl-2,3-dihydro-1,4-benzodioxin-2-yl)methoxy]pentyl]piperidin-4-yl]-1,3-benzoxazole is sourced from PubChem (CID 85471286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).