N-[2-(2-imidazol-1-ylethoxy)phenyl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-amine

C20H25N3O2 — CID 86791570

IUPACN-[2-(2-imidazol-1-ylethoxy)phenyl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-amine
SMILESc1ccc(OCCn2ccnc2)c(NC2C3CCOC3C23CCC3)c1
InChIInChI=1S/C20H25N3O2/c1-2-5-17(24-13-11-23-10-9-21-14-23)16(4-1)22-18-15-6-12-25-19(15)20(18)7-3-8-20/h1-2,4-5,9-10,14-15,18-19,22H,3,6-8,11-13H2
InChIKeyJYBKIBVXMYRWRI-UHFFFAOYSA-N
MW339.44 g/mol
LogP3.33
Rot. Bonds6

About N-[2-(2-imidazol-1-ylethoxy)phenyl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-amine

N-[2-(2-imidazol-1-ylethoxy)phenyl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-amine (PubChem CID 86791570) has the molecular formula C20H25N3O2 and a molecular weight of 339.44 g/mol. Its IUPAC name is N-[2-(2-imidazol-1-ylethoxy)phenyl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-amine.

Molecular Properties

Compound NameN-[2-(2-imidazol-1-ylethoxy)phenyl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-amine
PubChem CID86791570
Molecular FormulaC20H25N3O2
Molecular Weight339.44 g/mol
Exact Mass339.19
IUPAC NameN-[2-(2-imidazol-1-ylethoxy)phenyl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-amine
SMILESc1ccc(OCCn2ccnc2)c(NC2C3CCOC3C23CCC3)c1
InChIInChI=1S/C20H25N3O2/c1-2-5-17(24-13-11-23-10-9-21-14-23)16(4-1)22-18-15-6-12-25-19(15)20(18)7-3-8-20/h1-2,4-5,9-10,14-15,18-19,22H,3,6-8,11-13H2
InChIKeyJYBKIBVXMYRWRI-UHFFFAOYSA-N
XLogP3.33
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-imidazol-1-ylethoxy)phenyl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-amine?
The IUPAC name of N-[2-(2-imidazol-1-ylethoxy)phenyl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-amine (CID 86791570) is N-[2-(2-imidazol-1-ylethoxy)phenyl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-amine.
What is the SMILES notation for N-[2-(2-imidazol-1-ylethoxy)phenyl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-amine?
The canonical SMILES for N-[2-(2-imidazol-1-ylethoxy)phenyl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-amine is c1ccc(OCCn2ccnc2)c(NC2C3CCOC3C23CCC3)c1.
What is the InChIKey of N-[2-(2-imidazol-1-ylethoxy)phenyl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-amine?
The InChIKey is JYBKIBVXMYRWRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2/c1-2-5-17(24-13-11-23-10-9-21-14-23)16(4-1)22-18-15-6-12-25-19(15)20(18)7-3-8-20/h1-2,4-5,9-10,14-15,18-19,22H,3,6-8,11-13H2.
What are the key properties of N-[2-(2-imidazol-1-ylethoxy)phenyl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-amine?
N-[2-(2-imidazol-1-ylethoxy)phenyl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-amine has a molecular weight of 339.44 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-imidazol-1-ylethoxy)phenyl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-amine is sourced from PubChem (CID 86791570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).