(1,2,5-trimethylpiperidin-4-yl) 4-butoxybenzoate

C19H29NO3 — CID 658199

IUPAC(1,2,5-trimethylpiperidin-4-yl) 4-butoxybenzoate
SMILESCCCCOc1ccc(C(=O)OC2CC(C)N(C)CC2C)cc1
InChIInChI=1S/C19H29NO3/c1-5-6-11-22-17-9-7-16(8-10-17)19(21)23-18-12-15(3)20(4)13-14(18)2/h7-10,14-15,18H,5-6,11-13H2,1-4H3
InChIKeyRIKXLROQYQSOHV-UHFFFAOYSA-N
MW319.45 g/mol
LogP3.75
Rot. Bonds6

About (1,2,5-trimethylpiperidin-4-yl) 4-butoxybenzoate

(1,2,5-trimethylpiperidin-4-yl) 4-butoxybenzoate (PubChem CID 658199) has the molecular formula C19H29NO3 and a molecular weight of 319.45 g/mol. Its IUPAC name is (1,2,5-trimethylpiperidin-4-yl) 4-butoxybenzoate.

Molecular Properties

Compound Name(1,2,5-trimethylpiperidin-4-yl) 4-butoxybenzoate
PubChem CID658199
Molecular FormulaC19H29NO3
Molecular Weight319.45 g/mol
Exact Mass319.21
IUPAC Name(1,2,5-trimethylpiperidin-4-yl) 4-butoxybenzoate
SMILESCCCCOc1ccc(C(=O)OC2CC(C)N(C)CC2C)cc1
InChIInChI=1S/C19H29NO3/c1-5-6-11-22-17-9-7-16(8-10-17)19(21)23-18-12-15(3)20(4)13-14(18)2/h7-10,14-15,18H,5-6,11-13H2,1-4H3
InChIKeyRIKXLROQYQSOHV-UHFFFAOYSA-N
XLogP3.75
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 53.75
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 (1,2,5-trimethylpiperidin-4-yl) 4-butoxybenzoate?
The IUPAC name of (1,2,5-trimethylpiperidin-4-yl) 4-butoxybenzoate (CID 658199) is (1,2,5-trimethylpiperidin-4-yl) 4-butoxybenzoate.
What is the SMILES notation for (1,2,5-trimethylpiperidin-4-yl) 4-butoxybenzoate?
The canonical SMILES for (1,2,5-trimethylpiperidin-4-yl) 4-butoxybenzoate is CCCCOc1ccc(C(=O)OC2CC(C)N(C)CC2C)cc1.
What is the InChIKey of (1,2,5-trimethylpiperidin-4-yl) 4-butoxybenzoate?
The InChIKey is RIKXLROQYQSOHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO3/c1-5-6-11-22-17-9-7-16(8-10-17)19(21)23-18-12-15(3)20(4)13-14(18)2/h7-10,14-15,18H,5-6,11-13H2,1-4H3.
What are the key properties of (1,2,5-trimethylpiperidin-4-yl) 4-butoxybenzoate?
(1,2,5-trimethylpiperidin-4-yl) 4-butoxybenzoate has a molecular weight of 319.45 g/mol, XLogP of 3.75, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,2,5-trimethylpiperidin-4-yl) 4-butoxybenzoate is sourced from PubChem (CID 658199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).