4-[[[3-[[5-[(dimethylamino)methyl]-1,2-oxazol-3-yl]methyl]oxetan-3-yl]amino]methyl]benzonitrile

C18H22N4O2 — CID 56775432

IUPAC4-[[[3-[[5-[(dimethylamino)methyl]-1,2-oxazol-3-yl]methyl]oxetan-3-yl]amino]methyl]benzonitrile
SMILESCN(C)Cc1cc(CC2(NCc3ccc(C#N)cc3)COC2)no1
InChIInChI=1S/C18H22N4O2/c1-22(2)11-17-7-16(21-24-17)8-18(12-23-13-18)20-10-15-5-3-14(9-19)4-6-15/h3-7,20H,8,10-13H2,1-2H3
InChIKeyOEXFJBJOMXOILL-UHFFFAOYSA-N
MW326.40 g/mol
LogP1.71
Rot. Bonds7

About 4-[[[3-[[5-[(dimethylamino)methyl]-1,2-oxazol-3-yl]methyl]oxetan-3-yl]amino]methyl]benzonitrile

4-[[[3-[[5-[(dimethylamino)methyl]-1,2-oxazol-3-yl]methyl]oxetan-3-yl]amino]methyl]benzonitrile (PubChem CID 56775432) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is 4-[[[3-[[5-[(dimethylamino)methyl]-1,2-oxazol-3-yl]methyl]oxetan-3-yl]amino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[[3-[[5-[(dimethylamino)methyl]-1,2-oxazol-3-yl]methyl]oxetan-3-yl]amino]methyl]benzonitrile
PubChem CID56775432
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name4-[[[3-[[5-[(dimethylamino)methyl]-1,2-oxazol-3-yl]methyl]oxetan-3-yl]amino]methyl]benzonitrile
SMILESCN(C)Cc1cc(CC2(NCc3ccc(C#N)cc3)COC2)no1
InChIInChI=1S/C18H22N4O2/c1-22(2)11-17-7-16(21-24-17)8-18(12-23-13-18)20-10-15-5-3-14(9-19)4-6-15/h3-7,20H,8,10-13H2,1-2H3
InChIKeyOEXFJBJOMXOILL-UHFFFAOYSA-N
XLogP1.71
TPSA74.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[[3-[[5-[(dimethylamino)methyl]-1,2-oxazol-3-yl]methyl]oxetan-3-yl]amino]methyl]benzonitrile?
The IUPAC name of 4-[[[3-[[5-[(dimethylamino)methyl]-1,2-oxazol-3-yl]methyl]oxetan-3-yl]amino]methyl]benzonitrile (CID 56775432) is 4-[[[3-[[5-[(dimethylamino)methyl]-1,2-oxazol-3-yl]methyl]oxetan-3-yl]amino]methyl]benzonitrile.
What is the SMILES notation for 4-[[[3-[[5-[(dimethylamino)methyl]-1,2-oxazol-3-yl]methyl]oxetan-3-yl]amino]methyl]benzonitrile?
The canonical SMILES for 4-[[[3-[[5-[(dimethylamino)methyl]-1,2-oxazol-3-yl]methyl]oxetan-3-yl]amino]methyl]benzonitrile is CN(C)Cc1cc(CC2(NCc3ccc(C#N)cc3)COC2)no1.
What is the InChIKey of 4-[[[3-[[5-[(dimethylamino)methyl]-1,2-oxazol-3-yl]methyl]oxetan-3-yl]amino]methyl]benzonitrile?
The InChIKey is OEXFJBJOMXOILL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-22(2)11-17-7-16(21-24-17)8-18(12-23-13-18)20-10-15-5-3-14(9-19)4-6-15/h3-7,20H,8,10-13H2,1-2H3.
What are the key properties of 4-[[[3-[[5-[(dimethylamino)methyl]-1,2-oxazol-3-yl]methyl]oxetan-3-yl]amino]methyl]benzonitrile?
4-[[[3-[[5-[(dimethylamino)methyl]-1,2-oxazol-3-yl]methyl]oxetan-3-yl]amino]methyl]benzonitrile has a molecular weight of 326.40 g/mol, XLogP of 1.71, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[3-[[5-[(dimethylamino)methyl]-1,2-oxazol-3-yl]methyl]oxetan-3-yl]amino]methyl]benzonitrile is sourced from PubChem (CID 56775432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).