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

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Related Compounds

ethyl 2-ethyl-1,3-benzoxazole-5-carboxylate
CID 1214797
ethyl 2-bromo-1,3-benzoxazole-5-carboxylate
CID 131612632
ethyl 5-(2-piperidin-4-ylethyl)-1,2,4-oxadiazole-3-carboxylate
CID 112631472
5-chloro-6-fluoro-2-(2-piperidin-4-ylethyl)-1,3-benzoxazole
CID 82720864
7-methyl-2-(2-piperidin-4-ylethyl)-1,3-benzoxazole
CID 79601759
2-(2-cyclohexylethyl)-1,3-benzoxazol-5-ol
CID 82162918
ethyl 5-(2-pyrrolidin-3-ylethyl)-1,2,4-oxadiazole-3-carboxylate
CID 112631496
methyl 2-(ethylaminomethyl)-1,3-benzoxazole-5-carboxylate
CID 83949095
ethyl 6-(piperidin-4-ylmethoxy)pyridine-3-carboxylate
CID 62348809
2-(2-methylsulfanylethyl)-1,3-benzoxazole-5-carboxylic acid
CID 81357729
methyl 2-(bromomethyl)-1,3-benzoxazole-5-carboxylate
CID 19917455
methyl 2-(1-ethoxy-1-oxopropan-2-yl)-1,3-benzoxazole-5-carboxylate
CID 129243235

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).