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

C27H37NO3 — CID 10224148

IUPAC4-(4-phenylmethoxypiperidin-1-yl)butyl 4-tert-butylbenzoate
SMILESCC(C)(C)c1ccc(C(=O)OCCCCN2CCC(OCc3ccccc3)CC2)cc1
InChIInChI=1S/C27H37NO3/c1-27(2,3)24-13-11-23(12-14-24)26(29)30-20-8-7-17-28-18-15-25(16-19-28)31-21-22-9-5-4-6-10-22/h4-6,9-14,25H,7-8,15-21H2,1-3H3
InChIKeyGFIJRXDCBUNMRS-UHFFFAOYSA-N
MW423.60 g/mol
LogP5.60
Rot. Bonds9

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

4-(4-phenylmethoxypiperidin-1-yl)butyl 4-tert-butylbenzoate (PubChem CID 10224148) has the molecular formula C27H37NO3 and a molecular weight of 423.60 g/mol. Its IUPAC name is 4-(4-phenylmethoxypiperidin-1-yl)butyl 4-tert-butylbenzoate.

Molecular Properties

Compound Name4-(4-phenylmethoxypiperidin-1-yl)butyl 4-tert-butylbenzoate
PubChem CID10224148
Molecular FormulaC27H37NO3
Molecular Weight423.60 g/mol
Exact Mass423.28
IUPAC Name4-(4-phenylmethoxypiperidin-1-yl)butyl 4-tert-butylbenzoate
SMILESCC(C)(C)c1ccc(C(=O)OCCCCN2CCC(OCc3ccccc3)CC2)cc1
InChIInChI=1S/C27H37NO3/c1-27(2,3)24-13-11-23(12-14-24)26(29)30-20-8-7-17-28-18-15-25(16-19-28)31-21-22-9-5-4-6-10-22/h4-6,9-14,25H,7-8,15-21H2,1-3H3
InChIKeyGFIJRXDCBUNMRS-UHFFFAOYSA-N
XLogP5.60
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.60
LogP ≤ 55.60
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-phenylmethoxypiperidin-1-yl)butyl 4-tert-butylbenzoate?
The IUPAC name of 4-(4-phenylmethoxypiperidin-1-yl)butyl 4-tert-butylbenzoate (CID 10224148) is 4-(4-phenylmethoxypiperidin-1-yl)butyl 4-tert-butylbenzoate.
What is the SMILES notation for 4-(4-phenylmethoxypiperidin-1-yl)butyl 4-tert-butylbenzoate?
The canonical SMILES for 4-(4-phenylmethoxypiperidin-1-yl)butyl 4-tert-butylbenzoate is CC(C)(C)c1ccc(C(=O)OCCCCN2CCC(OCc3ccccc3)CC2)cc1.
What is the InChIKey of 4-(4-phenylmethoxypiperidin-1-yl)butyl 4-tert-butylbenzoate?
The InChIKey is GFIJRXDCBUNMRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37NO3/c1-27(2,3)24-13-11-23(12-14-24)26(29)30-20-8-7-17-28-18-15-25(16-19-28)31-21-22-9-5-4-6-10-22/h4-6,9-14,25H,7-8,15-21H2,1-3H3.
What are the key properties of 4-(4-phenylmethoxypiperidin-1-yl)butyl 4-tert-butylbenzoate?
4-(4-phenylmethoxypiperidin-1-yl)butyl 4-tert-butylbenzoate has a molecular weight of 423.60 g/mol, XLogP of 5.60, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-phenylmethoxypiperidin-1-yl)butyl 4-tert-butylbenzoate is sourced from PubChem (CID 10224148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).