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

C19H25N3O3 — CID 70775076

IUPACN-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine
SMILESc1ccc(Cc2nc(CNC3CCOC4(CCOCC4)C3)no2)cc1
InChIInChI=1S/C19H25N3O3/c1-2-4-15(5-3-1)12-18-21-17(22-25-18)14-20-16-6-9-24-19(13-16)7-10-23-11-8-19/h1-5,16,20H,6-14H2
InChIKeyPYWALFPEKRXFBR-UHFFFAOYSA-N
MW343.43 g/mol
LogP2.48
Rot. Bonds5

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

N-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine (PubChem CID 70775076) has the molecular formula C19H25N3O3 and a molecular weight of 343.43 g/mol. Its IUPAC name is N-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine.

Molecular Properties

Compound NameN-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine
PubChem CID70775076
Molecular FormulaC19H25N3O3
Molecular Weight343.43 g/mol
Exact Mass343.19
IUPAC NameN-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine
SMILESc1ccc(Cc2nc(CNC3CCOC4(CCOCC4)C3)no2)cc1
InChIInChI=1S/C19H25N3O3/c1-2-4-15(5-3-1)12-18-21-17(22-25-18)14-20-16-6-9-24-19(13-16)7-10-23-11-8-19/h1-5,16,20H,6-14H2
InChIKeyPYWALFPEKRXFBR-UHFFFAOYSA-N
XLogP2.48
TPSA69.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine?
The IUPAC name of N-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine (CID 70775076) is N-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine.
What is the SMILES notation for N-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine?
The canonical SMILES for N-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine is c1ccc(Cc2nc(CNC3CCOC4(CCOCC4)C3)no2)cc1.
What is the InChIKey of N-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine?
The InChIKey is PYWALFPEKRXFBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O3/c1-2-4-15(5-3-1)12-18-21-17(22-25-18)14-20-16-6-9-24-19(13-16)7-10-23-11-8-19/h1-5,16,20H,6-14H2.
What are the key properties of N-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine?
N-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine has a molecular weight of 343.43 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine is sourced from PubChem (CID 70775076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).