N-[1-[2-[4-[3-(cyclopropylmethoxy)phenoxy]piperidin-1-yl]-1,3-benzoxazol-6-yl]ethyl]acetamide

C26H31N3O4 — CID 130472735

IUPACN-[1-[2-[4-[3-(cyclopropylmethoxy)phenoxy]piperidin-1-yl]-1,3-benzoxazol-6-yl]ethyl]acetamide
SMILESCC(=O)NC(C)c1ccc2nc(N3CCC(Oc4cccc(OCC5CC5)c4)CC3)oc2c1
InChIInChI=1S/C26H31N3O4/c1-17(27-18(2)30)20-8-9-24-25(14-20)33-26(28-24)29-12-10-21(11-13-29)32-23-5-3-4-22(15-23)31-16-19-6-7-19/h3-5,8-9,14-15,17,19,21H,6-7,10-13,16H2,1-2H3,(H,27,30)
InChIKeyIJFVHUZIAKPQEC-UHFFFAOYSA-N
MW449.55 g/mol
LogP4.86
Rot. Bonds8

About N-[1-[2-[4-[3-(cyclopropylmethoxy)phenoxy]piperidin-1-yl]-1,3-benzoxazol-6-yl]ethyl]acetamide

N-[1-[2-[4-[3-(cyclopropylmethoxy)phenoxy]piperidin-1-yl]-1,3-benzoxazol-6-yl]ethyl]acetamide (PubChem CID 130472735) has the molecular formula C26H31N3O4 and a molecular weight of 449.55 g/mol. Its IUPAC name is N-[1-[2-[4-[3-(cyclopropylmethoxy)phenoxy]piperidin-1-yl]-1,3-benzoxazol-6-yl]ethyl]acetamide.

Molecular Properties

Compound NameN-[1-[2-[4-[3-(cyclopropylmethoxy)phenoxy]piperidin-1-yl]-1,3-benzoxazol-6-yl]ethyl]acetamide
PubChem CID130472735
Molecular FormulaC26H31N3O4
Molecular Weight449.55 g/mol
Exact Mass449.23
IUPAC NameN-[1-[2-[4-[3-(cyclopropylmethoxy)phenoxy]piperidin-1-yl]-1,3-benzoxazol-6-yl]ethyl]acetamide
SMILESCC(=O)NC(C)c1ccc2nc(N3CCC(Oc4cccc(OCC5CC5)c4)CC3)oc2c1
InChIInChI=1S/C26H31N3O4/c1-17(27-18(2)30)20-8-9-24-25(14-20)33-26(28-24)29-12-10-21(11-13-29)32-23-5-3-4-22(15-23)31-16-19-6-7-19/h3-5,8-9,14-15,17,19,21H,6-7,10-13,16H2,1-2H3,(H,27,30)
InChIKeyIJFVHUZIAKPQEC-UHFFFAOYSA-N
XLogP4.86
TPSA76.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[4-[3-(cyclopropylmethoxy)phenoxy]piperidin-1-yl]-1,3-benzoxazol-6-yl]ethyl]acetamide?
The IUPAC name of N-[1-[2-[4-[3-(cyclopropylmethoxy)phenoxy]piperidin-1-yl]-1,3-benzoxazol-6-yl]ethyl]acetamide (CID 130472735) is N-[1-[2-[4-[3-(cyclopropylmethoxy)phenoxy]piperidin-1-yl]-1,3-benzoxazol-6-yl]ethyl]acetamide.
What is the SMILES notation for N-[1-[2-[4-[3-(cyclopropylmethoxy)phenoxy]piperidin-1-yl]-1,3-benzoxazol-6-yl]ethyl]acetamide?
The canonical SMILES for N-[1-[2-[4-[3-(cyclopropylmethoxy)phenoxy]piperidin-1-yl]-1,3-benzoxazol-6-yl]ethyl]acetamide is CC(=O)NC(C)c1ccc2nc(N3CCC(Oc4cccc(OCC5CC5)c4)CC3)oc2c1.
What is the InChIKey of N-[1-[2-[4-[3-(cyclopropylmethoxy)phenoxy]piperidin-1-yl]-1,3-benzoxazol-6-yl]ethyl]acetamide?
The InChIKey is IJFVHUZIAKPQEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O4/c1-17(27-18(2)30)20-8-9-24-25(14-20)33-26(28-24)29-12-10-21(11-13-29)32-23-5-3-4-22(15-23)31-16-19-6-7-19/h3-5,8-9,14-15,17,19,21H,6-7,10-13,16H2,1-2H3,(H,27,30).
What are the key properties of N-[1-[2-[4-[3-(cyclopropylmethoxy)phenoxy]piperidin-1-yl]-1,3-benzoxazol-6-yl]ethyl]acetamide?
N-[1-[2-[4-[3-(cyclopropylmethoxy)phenoxy]piperidin-1-yl]-1,3-benzoxazol-6-yl]ethyl]acetamide has a molecular weight of 449.55 g/mol, XLogP of 4.86, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[4-[3-(cyclopropylmethoxy)phenoxy]piperidin-1-yl]-1,3-benzoxazol-6-yl]ethyl]acetamide is sourced from PubChem (CID 130472735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).