ethyl 2-[4-[3-(cyclopropylmethoxy)phenoxy]piperidin-1-yl]-1,3-benzoxazole-6-carboxylate

C25H28N2O5 — CID 130472620

IUPACethyl 2-[4-[3-(cyclopropylmethoxy)phenoxy]piperidin-1-yl]-1,3-benzoxazole-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(N3CCC(Oc4cccc(OCC5CC5)c4)CC3)oc2c1
InChIInChI=1S/C25H28N2O5/c1-2-29-24(28)18-8-9-22-23(14-18)32-25(26-22)27-12-10-19(11-13-27)31-21-5-3-4-20(15-21)30-16-17-6-7-17/h3-5,8-9,14-15,17,19H,2,6-7,10-13,16H2,1H3
InChIKeyADGRJEHWXWBULU-UHFFFAOYSA-N
MW436.51 g/mol
LogP4.84
Rot. Bonds8

About ethyl 2-[4-[3-(cyclopropylmethoxy)phenoxy]piperidin-1-yl]-1,3-benzoxazole-6-carboxylate

ethyl 2-[4-[3-(cyclopropylmethoxy)phenoxy]piperidin-1-yl]-1,3-benzoxazole-6-carboxylate (PubChem CID 130472620) has the molecular formula C25H28N2O5 and a molecular weight of 436.51 g/mol. Its IUPAC name is ethyl 2-[4-[3-(cyclopropylmethoxy)phenoxy]piperidin-1-yl]-1,3-benzoxazole-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-[3-(cyclopropylmethoxy)phenoxy]piperidin-1-yl]-1,3-benzoxazole-6-carboxylate
PubChem CID130472620
Molecular FormulaC25H28N2O5
Molecular Weight436.51 g/mol
Exact Mass436.20
IUPAC Nameethyl 2-[4-[3-(cyclopropylmethoxy)phenoxy]piperidin-1-yl]-1,3-benzoxazole-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(N3CCC(Oc4cccc(OCC5CC5)c4)CC3)oc2c1
InChIInChI=1S/C25H28N2O5/c1-2-29-24(28)18-8-9-22-23(14-18)32-25(26-22)27-12-10-19(11-13-27)31-21-5-3-4-20(15-21)30-16-17-6-7-17/h3-5,8-9,14-15,17,19H,2,6-7,10-13,16H2,1H3
InChIKeyADGRJEHWXWBULU-UHFFFAOYSA-N
XLogP4.84
TPSA74.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[3-(cyclopropylmethoxy)phenoxy]piperidin-1-yl]-1,3-benzoxazole-6-carboxylate?
The IUPAC name of ethyl 2-[4-[3-(cyclopropylmethoxy)phenoxy]piperidin-1-yl]-1,3-benzoxazole-6-carboxylate (CID 130472620) is ethyl 2-[4-[3-(cyclopropylmethoxy)phenoxy]piperidin-1-yl]-1,3-benzoxazole-6-carboxylate.
What is the SMILES notation for ethyl 2-[4-[3-(cyclopropylmethoxy)phenoxy]piperidin-1-yl]-1,3-benzoxazole-6-carboxylate?
The canonical SMILES for ethyl 2-[4-[3-(cyclopropylmethoxy)phenoxy]piperidin-1-yl]-1,3-benzoxazole-6-carboxylate is CCOC(=O)c1ccc2nc(N3CCC(Oc4cccc(OCC5CC5)c4)CC3)oc2c1.
What is the InChIKey of ethyl 2-[4-[3-(cyclopropylmethoxy)phenoxy]piperidin-1-yl]-1,3-benzoxazole-6-carboxylate?
The InChIKey is ADGRJEHWXWBULU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O5/c1-2-29-24(28)18-8-9-22-23(14-18)32-25(26-22)27-12-10-19(11-13-27)31-21-5-3-4-20(15-21)30-16-17-6-7-17/h3-5,8-9,14-15,17,19H,2,6-7,10-13,16H2,1H3.
What are the key properties of ethyl 2-[4-[3-(cyclopropylmethoxy)phenoxy]piperidin-1-yl]-1,3-benzoxazole-6-carboxylate?
ethyl 2-[4-[3-(cyclopropylmethoxy)phenoxy]piperidin-1-yl]-1,3-benzoxazole-6-carboxylate has a molecular weight of 436.51 g/mol, XLogP of 4.84, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[3-(cyclopropylmethoxy)phenoxy]piperidin-1-yl]-1,3-benzoxazole-6-carboxylate is sourced from PubChem (CID 130472620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).