4-(4-benzhydryloxypiperidin-1-yl)butyl 4-propan-2-ylbenzoate

C32H39NO3 — CID 10277830

IUPAC4-(4-benzhydryloxypiperidin-1-yl)butyl 4-propan-2-ylbenzoate
SMILESCC(C)c1ccc(C(=O)OCCCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C32H39NO3/c1-25(2)26-15-17-29(18-16-26)32(34)35-24-10-9-21-33-22-19-30(20-23-33)36-31(27-11-5-3-6-12-27)28-13-7-4-8-14-28/h3-8,11-18,25,30-31H,9-10,19-24H2,1-2H3
InChIKeyQUOAJLYKYXSDOC-UHFFFAOYSA-N
MW485.67 g/mol
LogP7.02
Rot. Bonds11

About 4-(4-benzhydryloxypiperidin-1-yl)butyl 4-propan-2-ylbenzoate

4-(4-benzhydryloxypiperidin-1-yl)butyl 4-propan-2-ylbenzoate (PubChem CID 10277830) has the molecular formula C32H39NO3 and a molecular weight of 485.67 g/mol. Its IUPAC name is 4-(4-benzhydryloxypiperidin-1-yl)butyl 4-propan-2-ylbenzoate.

Molecular Properties

Compound Name4-(4-benzhydryloxypiperidin-1-yl)butyl 4-propan-2-ylbenzoate
PubChem CID10277830
Molecular FormulaC32H39NO3
Molecular Weight485.67 g/mol
Exact Mass485.29
IUPAC Name4-(4-benzhydryloxypiperidin-1-yl)butyl 4-propan-2-ylbenzoate
SMILESCC(C)c1ccc(C(=O)OCCCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C32H39NO3/c1-25(2)26-15-17-29(18-16-26)32(34)35-24-10-9-21-33-22-19-30(20-23-33)36-31(27-11-5-3-6-12-27)28-13-7-4-8-14-28/h3-8,11-18,25,30-31H,9-10,19-24H2,1-2H3
InChIKeyQUOAJLYKYXSDOC-UHFFFAOYSA-N
XLogP7.02
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.67
LogP ≤ 57.02
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-propan-2-ylbenzoate?
The IUPAC name of 4-(4-benzhydryloxypiperidin-1-yl)butyl 4-propan-2-ylbenzoate (CID 10277830) is 4-(4-benzhydryloxypiperidin-1-yl)butyl 4-propan-2-ylbenzoate.
What is the SMILES notation for 4-(4-benzhydryloxypiperidin-1-yl)butyl 4-propan-2-ylbenzoate?
The canonical SMILES for 4-(4-benzhydryloxypiperidin-1-yl)butyl 4-propan-2-ylbenzoate is CC(C)c1ccc(C(=O)OCCCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)cc1.
What is the InChIKey of 4-(4-benzhydryloxypiperidin-1-yl)butyl 4-propan-2-ylbenzoate?
The InChIKey is QUOAJLYKYXSDOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39NO3/c1-25(2)26-15-17-29(18-16-26)32(34)35-24-10-9-21-33-22-19-30(20-23-33)36-31(27-11-5-3-6-12-27)28-13-7-4-8-14-28/h3-8,11-18,25,30-31H,9-10,19-24H2,1-2H3.
What are the key properties of 4-(4-benzhydryloxypiperidin-1-yl)butyl 4-propan-2-ylbenzoate?
4-(4-benzhydryloxypiperidin-1-yl)butyl 4-propan-2-ylbenzoate has a molecular weight of 485.67 g/mol, XLogP of 7.02, 11 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-propan-2-ylbenzoate is sourced from PubChem (CID 10277830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).