4-(4-benzhydryloxypiperidin-1-yl)butyl 4-tert-butylbenzoate

C33H41NO3 — CID 10300579

IUPAC4-(4-benzhydryloxypiperidin-1-yl)butyl 4-tert-butylbenzoate
SMILESCC(C)(C)c1ccc(C(=O)OCCCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C33H41NO3/c1-33(2,3)29-18-16-28(17-19-29)32(35)36-25-11-10-22-34-23-20-30(21-24-34)37-31(26-12-6-4-7-13-26)27-14-8-5-9-15-27/h4-9,12-19,30-31H,10-11,20-25H2,1-3H3
InChIKeyOZFZSZURBQGDFI-UHFFFAOYSA-N
MW499.70 g/mol
LogP7.19
Rot. Bonds10

About 4-(4-benzhydryloxypiperidin-1-yl)butyl 4-tert-butylbenzoate

4-(4-benzhydryloxypiperidin-1-yl)butyl 4-tert-butylbenzoate (PubChem CID 10300579) has the molecular formula C33H41NO3 and a molecular weight of 499.70 g/mol. Its IUPAC name is 4-(4-benzhydryloxypiperidin-1-yl)butyl 4-tert-butylbenzoate.

Molecular Properties

Compound Name4-(4-benzhydryloxypiperidin-1-yl)butyl 4-tert-butylbenzoate
PubChem CID10300579
Molecular FormulaC33H41NO3
Molecular Weight499.70 g/mol
Exact Mass499.31
IUPAC Name4-(4-benzhydryloxypiperidin-1-yl)butyl 4-tert-butylbenzoate
SMILESCC(C)(C)c1ccc(C(=O)OCCCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C33H41NO3/c1-33(2,3)29-18-16-28(17-19-29)32(35)36-25-11-10-22-34-23-20-30(21-24-34)37-31(26-12-6-4-7-13-26)27-14-8-5-9-15-27/h4-9,12-19,30-31H,10-11,20-25H2,1-3H3
InChIKeyOZFZSZURBQGDFI-UHFFFAOYSA-N
XLogP7.19
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.70
LogP ≤ 57.19
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 4-(4-benzhydryloxypiperidin-1-yl)butyl 4-tert-butylbenzoate?
The IUPAC name of 4-(4-benzhydryloxypiperidin-1-yl)butyl 4-tert-butylbenzoate (CID 10300579) is 4-(4-benzhydryloxypiperidin-1-yl)butyl 4-tert-butylbenzoate.
What is the SMILES notation for 4-(4-benzhydryloxypiperidin-1-yl)butyl 4-tert-butylbenzoate?
The canonical SMILES for 4-(4-benzhydryloxypiperidin-1-yl)butyl 4-tert-butylbenzoate is CC(C)(C)c1ccc(C(=O)OCCCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)cc1.
What is the InChIKey of 4-(4-benzhydryloxypiperidin-1-yl)butyl 4-tert-butylbenzoate?
The InChIKey is OZFZSZURBQGDFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41NO3/c1-33(2,3)29-18-16-28(17-19-29)32(35)36-25-11-10-22-34-23-20-30(21-24-34)37-31(26-12-6-4-7-13-26)27-14-8-5-9-15-27/h4-9,12-19,30-31H,10-11,20-25H2,1-3H3.
What are the key properties of 4-(4-benzhydryloxypiperidin-1-yl)butyl 4-tert-butylbenzoate?
4-(4-benzhydryloxypiperidin-1-yl)butyl 4-tert-butylbenzoate has a molecular weight of 499.70 g/mol, XLogP of 7.19, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzhydryloxypiperidin-1-yl)butyl 4-tert-butylbenzoate is sourced from PubChem (CID 10300579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).