[4-(5-butyl-1-benzofuran-2-yl)phenyl]methyl piperidine-4-carboxylate

C25H29NO3 — CID 69298234

IUPAC[4-(5-butyl-1-benzofuran-2-yl)phenyl]methyl piperidine-4-carboxylate
SMILESCCCCc1ccc2oc(-c3ccc(COC(=O)C4CCNCC4)cc3)cc2c1
InChIInChI=1S/C25H29NO3/c1-2-3-4-18-7-10-23-22(15-18)16-24(29-23)20-8-5-19(6-9-20)17-28-25(27)21-11-13-26-14-12-21/h5-10,15-16,21,26H,2-4,11-14,17H2,1H3
InChIKeyWKWKJWJDOKZNGA-UHFFFAOYSA-N
MW391.51 g/mol
LogP5.49
Rot. Bonds7

About [4-(5-butyl-1-benzofuran-2-yl)phenyl]methyl piperidine-4-carboxylate

[4-(5-butyl-1-benzofuran-2-yl)phenyl]methyl piperidine-4-carboxylate (PubChem CID 69298234) has the molecular formula C25H29NO3 and a molecular weight of 391.51 g/mol. Its IUPAC name is [4-(5-butyl-1-benzofuran-2-yl)phenyl]methyl piperidine-4-carboxylate.

Molecular Properties

Compound Name[4-(5-butyl-1-benzofuran-2-yl)phenyl]methyl piperidine-4-carboxylate
PubChem CID69298234
Molecular FormulaC25H29NO3
Molecular Weight391.51 g/mol
Exact Mass391.21
IUPAC Name[4-(5-butyl-1-benzofuran-2-yl)phenyl]methyl piperidine-4-carboxylate
SMILESCCCCc1ccc2oc(-c3ccc(COC(=O)C4CCNCC4)cc3)cc2c1
InChIInChI=1S/C25H29NO3/c1-2-3-4-18-7-10-23-22(15-18)16-24(29-23)20-8-5-19(6-9-20)17-28-25(27)21-11-13-26-14-12-21/h5-10,15-16,21,26H,2-4,11-14,17H2,1H3
InChIKeyWKWKJWJDOKZNGA-UHFFFAOYSA-N
XLogP5.49
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.51
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [4-(5-butyl-1-benzofuran-2-yl)phenyl]methyl piperidine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-(5-butyl-1-benzofuran-2-yl)phenyl]methyl piperidine-4-carboxylate?
The IUPAC name of [4-(5-butyl-1-benzofuran-2-yl)phenyl]methyl piperidine-4-carboxylate (CID 69298234) is [4-(5-butyl-1-benzofuran-2-yl)phenyl]methyl piperidine-4-carboxylate.
What is the SMILES notation for [4-(5-butyl-1-benzofuran-2-yl)phenyl]methyl piperidine-4-carboxylate?
The canonical SMILES for [4-(5-butyl-1-benzofuran-2-yl)phenyl]methyl piperidine-4-carboxylate is CCCCc1ccc2oc(-c3ccc(COC(=O)C4CCNCC4)cc3)cc2c1.
What is the InChIKey of [4-(5-butyl-1-benzofuran-2-yl)phenyl]methyl piperidine-4-carboxylate?
The InChIKey is WKWKJWJDOKZNGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO3/c1-2-3-4-18-7-10-23-22(15-18)16-24(29-23)20-8-5-19(6-9-20)17-28-25(27)21-11-13-26-14-12-21/h5-10,15-16,21,26H,2-4,11-14,17H2,1H3.
What are the key properties of [4-(5-butyl-1-benzofuran-2-yl)phenyl]methyl piperidine-4-carboxylate?
[4-(5-butyl-1-benzofuran-2-yl)phenyl]methyl piperidine-4-carboxylate has a molecular weight of 391.51 g/mol, XLogP of 5.49, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-butyl-1-benzofuran-2-yl)phenyl]methyl piperidine-4-carboxylate is sourced from PubChem (CID 69298234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).