ethyl 2-(2-piperidin-4-ylethyl)-1,3-benzoxazole-5-carboxylate

C17H22N2O3 — CID 54120401

IUPACethyl 2-(2-piperidin-4-ylethyl)-1,3-benzoxazole-5-carboxylate
SMILESCCOC(=O)c1ccc2oc(CCC3CCNCC3)nc2c1
InChIInChI=1S/C17H22N2O3/c1-2-21-17(20)13-4-5-15-14(11-13)19-16(22-15)6-3-12-7-9-18-10-8-12/h4-5,11-12,18H,2-3,6-10H2,1H3
InChIKeyNNHJNMIJUVKBQF-UHFFFAOYSA-N
MW302.37 g/mol
LogP2.94
Rot. Bonds5

About ethyl 2-(2-piperidin-4-ylethyl)-1,3-benzoxazole-5-carboxylate

ethyl 2-(2-piperidin-4-ylethyl)-1,3-benzoxazole-5-carboxylate (PubChem CID 54120401) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is ethyl 2-(2-piperidin-4-ylethyl)-1,3-benzoxazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2-piperidin-4-ylethyl)-1,3-benzoxazole-5-carboxylate
PubChem CID54120401
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Nameethyl 2-(2-piperidin-4-ylethyl)-1,3-benzoxazole-5-carboxylate
SMILESCCOC(=O)c1ccc2oc(CCC3CCNCC3)nc2c1
InChIInChI=1S/C17H22N2O3/c1-2-21-17(20)13-4-5-15-14(11-13)19-16(22-15)6-3-12-7-9-18-10-8-12/h4-5,11-12,18H,2-3,6-10H2,1H3
InChIKeyNNHJNMIJUVKBQF-UHFFFAOYSA-N
XLogP2.94
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 2-(2-piperidin-4-ylethyl)-1,3-benzoxazole-5-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 ethyl 2-(2-piperidin-4-ylethyl)-1,3-benzoxazole-5-carboxylate?
The IUPAC name of ethyl 2-(2-piperidin-4-ylethyl)-1,3-benzoxazole-5-carboxylate (CID 54120401) is ethyl 2-(2-piperidin-4-ylethyl)-1,3-benzoxazole-5-carboxylate.
What is the SMILES notation for ethyl 2-(2-piperidin-4-ylethyl)-1,3-benzoxazole-5-carboxylate?
The canonical SMILES for ethyl 2-(2-piperidin-4-ylethyl)-1,3-benzoxazole-5-carboxylate is CCOC(=O)c1ccc2oc(CCC3CCNCC3)nc2c1.
What is the InChIKey of ethyl 2-(2-piperidin-4-ylethyl)-1,3-benzoxazole-5-carboxylate?
The InChIKey is NNHJNMIJUVKBQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3/c1-2-21-17(20)13-4-5-15-14(11-13)19-16(22-15)6-3-12-7-9-18-10-8-12/h4-5,11-12,18H,2-3,6-10H2,1H3.
What are the key properties of ethyl 2-(2-piperidin-4-ylethyl)-1,3-benzoxazole-5-carboxylate?
ethyl 2-(2-piperidin-4-ylethyl)-1,3-benzoxazole-5-carboxylate has a molecular weight of 302.37 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-piperidin-4-ylethyl)-1,3-benzoxazole-5-carboxylate is sourced from PubChem (CID 54120401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).