2-piperidin-1-ylethyl 4-butoxybenzoate

C18H27NO3 — CID 72708355

IUPAC2-piperidin-1-ylethyl 4-butoxybenzoate
SMILESCCCCOc1ccc(C(=O)OCCN2CCCCC2)cc1
InChIInChI=1S/C18H27NO3/c1-2-3-14-21-17-9-7-16(8-10-17)18(20)22-15-13-19-11-5-4-6-12-19/h7-10H,2-6,11-15H2,1H3
InChIKeyLBTGXNJGEAITMT-UHFFFAOYSA-N
MW305.42 g/mol
LogP3.51
Rot. Bonds8

About 2-piperidin-1-ylethyl 4-butoxybenzoate

2-piperidin-1-ylethyl 4-butoxybenzoate (PubChem CID 72708355) has the molecular formula C18H27NO3 and a molecular weight of 305.42 g/mol. Its IUPAC name is 2-piperidin-1-ylethyl 4-butoxybenzoate.

Molecular Properties

Compound Name2-piperidin-1-ylethyl 4-butoxybenzoate
PubChem CID72708355
Molecular FormulaC18H27NO3
Molecular Weight305.42 g/mol
Exact Mass305.20
IUPAC Name2-piperidin-1-ylethyl 4-butoxybenzoate
SMILESCCCCOc1ccc(C(=O)OCCN2CCCCC2)cc1
InChIInChI=1S/C18H27NO3/c1-2-3-14-21-17-9-7-16(8-10-17)18(20)22-15-13-19-11-5-4-6-12-19/h7-10H,2-6,11-15H2,1H3
InChIKeyLBTGXNJGEAITMT-UHFFFAOYSA-N
XLogP3.51
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 53.51
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 2-piperidin-1-ylethyl 4-butoxybenzoate?
The IUPAC name of 2-piperidin-1-ylethyl 4-butoxybenzoate (CID 72708355) is 2-piperidin-1-ylethyl 4-butoxybenzoate.
What is the SMILES notation for 2-piperidin-1-ylethyl 4-butoxybenzoate?
The canonical SMILES for 2-piperidin-1-ylethyl 4-butoxybenzoate is CCCCOc1ccc(C(=O)OCCN2CCCCC2)cc1.
What is the InChIKey of 2-piperidin-1-ylethyl 4-butoxybenzoate?
The InChIKey is LBTGXNJGEAITMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO3/c1-2-3-14-21-17-9-7-16(8-10-17)18(20)22-15-13-19-11-5-4-6-12-19/h7-10H,2-6,11-15H2,1H3.
What are the key properties of 2-piperidin-1-ylethyl 4-butoxybenzoate?
2-piperidin-1-ylethyl 4-butoxybenzoate has a molecular weight of 305.42 g/mol, XLogP of 3.51, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperidin-1-ylethyl 4-butoxybenzoate is sourced from PubChem (CID 72708355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).