N-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-3-azaspiro[5.5]undecan-9-amine

C20H28N4O — CID 56706771

IUPACN-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-3-azaspiro[5.5]undecan-9-amine
SMILESc1ccc(Cc2nc(CNC3CCC4(CCNCC4)CC3)no2)cc1
InChIInChI=1S/C20H28N4O/c1-2-4-16(5-3-1)14-19-23-18(24-25-19)15-22-17-6-8-20(9-7-17)10-12-21-13-11-20/h1-5,17,21-22H,6-15H2
InChIKeyNWWMHMMHDMXLIJ-UHFFFAOYSA-N
MW340.47 g/mol
LogP3.06
Rot. Bonds5

About N-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-3-azaspiro[5.5]undecan-9-amine

N-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-3-azaspiro[5.5]undecan-9-amine (PubChem CID 56706771) has the molecular formula C20H28N4O and a molecular weight of 340.47 g/mol. Its IUPAC name is N-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-3-azaspiro[5.5]undecan-9-amine.

Molecular Properties

Compound NameN-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-3-azaspiro[5.5]undecan-9-amine
PubChem CID56706771
Molecular FormulaC20H28N4O
Molecular Weight340.47 g/mol
Exact Mass340.23
IUPAC NameN-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-3-azaspiro[5.5]undecan-9-amine
SMILESc1ccc(Cc2nc(CNC3CCC4(CCNCC4)CC3)no2)cc1
InChIInChI=1S/C20H28N4O/c1-2-4-16(5-3-1)14-19-23-18(24-25-19)15-22-17-6-8-20(9-7-17)10-12-21-13-11-20/h1-5,17,21-22H,6-15H2
InChIKeyNWWMHMMHDMXLIJ-UHFFFAOYSA-N
XLogP3.06
TPSA62.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-3-azaspiro[5.5]undecan-9-amine?
The IUPAC name of N-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-3-azaspiro[5.5]undecan-9-amine (CID 56706771) is N-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-3-azaspiro[5.5]undecan-9-amine.
What is the SMILES notation for N-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-3-azaspiro[5.5]undecan-9-amine?
The canonical SMILES for N-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-3-azaspiro[5.5]undecan-9-amine is c1ccc(Cc2nc(CNC3CCC4(CCNCC4)CC3)no2)cc1.
What is the InChIKey of N-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-3-azaspiro[5.5]undecan-9-amine?
The InChIKey is NWWMHMMHDMXLIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O/c1-2-4-16(5-3-1)14-19-23-18(24-25-19)15-22-17-6-8-20(9-7-17)10-12-21-13-11-20/h1-5,17,21-22H,6-15H2.
What are the key properties of N-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-3-azaspiro[5.5]undecan-9-amine?
N-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-3-azaspiro[5.5]undecan-9-amine has a molecular weight of 340.47 g/mol, XLogP of 3.06, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-3-azaspiro[5.5]undecan-9-amine is sourced from PubChem (CID 56706771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).