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

C26H35NO3 — CID 10272949

IUPAC4-(4-phenylmethoxypiperidin-1-yl)butyl 4-propan-2-ylbenzoate
SMILESCC(C)c1ccc(C(=O)OCCCCN2CCC(OCc3ccccc3)CC2)cc1
InChIInChI=1S/C26H35NO3/c1-21(2)23-10-12-24(13-11-23)26(28)29-19-7-6-16-27-17-14-25(15-18-27)30-20-22-8-4-3-5-9-22/h3-5,8-13,21,25H,6-7,14-20H2,1-2H3
InChIKeyCHWHEVBNJSELJL-UHFFFAOYSA-N
MW409.57 g/mol
LogP5.43
Rot. Bonds10

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

4-(4-phenylmethoxypiperidin-1-yl)butyl 4-propan-2-ylbenzoate (PubChem CID 10272949) has the molecular formula C26H35NO3 and a molecular weight of 409.57 g/mol. Its IUPAC name is 4-(4-phenylmethoxypiperidin-1-yl)butyl 4-propan-2-ylbenzoate.

Molecular Properties

Compound Name4-(4-phenylmethoxypiperidin-1-yl)butyl 4-propan-2-ylbenzoate
PubChem CID10272949
Molecular FormulaC26H35NO3
Molecular Weight409.57 g/mol
Exact Mass409.26
IUPAC Name4-(4-phenylmethoxypiperidin-1-yl)butyl 4-propan-2-ylbenzoate
SMILESCC(C)c1ccc(C(=O)OCCCCN2CCC(OCc3ccccc3)CC2)cc1
InChIInChI=1S/C26H35NO3/c1-21(2)23-10-12-24(13-11-23)26(28)29-19-7-6-16-27-17-14-25(15-18-27)30-20-22-8-4-3-5-9-22/h3-5,8-13,21,25H,6-7,14-20H2,1-2H3
InChIKeyCHWHEVBNJSELJL-UHFFFAOYSA-N
XLogP5.43
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.57
LogP ≤ 55.43
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-propan-2-ylbenzoate?
The IUPAC name of 4-(4-phenylmethoxypiperidin-1-yl)butyl 4-propan-2-ylbenzoate (CID 10272949) is 4-(4-phenylmethoxypiperidin-1-yl)butyl 4-propan-2-ylbenzoate.
What is the SMILES notation for 4-(4-phenylmethoxypiperidin-1-yl)butyl 4-propan-2-ylbenzoate?
The canonical SMILES for 4-(4-phenylmethoxypiperidin-1-yl)butyl 4-propan-2-ylbenzoate is CC(C)c1ccc(C(=O)OCCCCN2CCC(OCc3ccccc3)CC2)cc1.
What is the InChIKey of 4-(4-phenylmethoxypiperidin-1-yl)butyl 4-propan-2-ylbenzoate?
The InChIKey is CHWHEVBNJSELJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35NO3/c1-21(2)23-10-12-24(13-11-23)26(28)29-19-7-6-16-27-17-14-25(15-18-27)30-20-22-8-4-3-5-9-22/h3-5,8-13,21,25H,6-7,14-20H2,1-2H3.
What are the key properties of 4-(4-phenylmethoxypiperidin-1-yl)butyl 4-propan-2-ylbenzoate?
4-(4-phenylmethoxypiperidin-1-yl)butyl 4-propan-2-ylbenzoate has a molecular weight of 409.57 g/mol, XLogP of 5.43, 10 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-propan-2-ylbenzoate is sourced from PubChem (CID 10272949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).