3-[furan-2-ylmethyl-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]amino]propanenitrile

C18H18N4O2 — CID 86910998

IUPAC3-[furan-2-ylmethyl-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]amino]propanenitrile
SMILESCc1ccc(-c2noc(CN(CCC#N)Cc3ccco3)n2)cc1
InChIInChI=1S/C18H18N4O2/c1-14-5-7-15(8-6-14)18-20-17(24-21-18)13-22(10-3-9-19)12-16-4-2-11-23-16/h2,4-8,11H,3,10,12-13H2,1H3
InChIKeyBLGGWHWCQQFRIW-UHFFFAOYSA-N
MW322.37 g/mol
LogP3.55
Rot. Bonds7

About 3-[furan-2-ylmethyl-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]amino]propanenitrile

3-[furan-2-ylmethyl-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]amino]propanenitrile (PubChem CID 86910998) has the molecular formula C18H18N4O2 and a molecular weight of 322.37 g/mol. Its IUPAC name is 3-[furan-2-ylmethyl-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]amino]propanenitrile.

Molecular Properties

Compound Name3-[furan-2-ylmethyl-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]amino]propanenitrile
PubChem CID86910998
Molecular FormulaC18H18N4O2
Molecular Weight322.37 g/mol
Exact Mass322.14
IUPAC Name3-[furan-2-ylmethyl-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]amino]propanenitrile
SMILESCc1ccc(-c2noc(CN(CCC#N)Cc3ccco3)n2)cc1
InChIInChI=1S/C18H18N4O2/c1-14-5-7-15(8-6-14)18-20-17(24-21-18)13-22(10-3-9-19)12-16-4-2-11-23-16/h2,4-8,11H,3,10,12-13H2,1H3
InChIKeyBLGGWHWCQQFRIW-UHFFFAOYSA-N
XLogP3.55
TPSA79.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(furan-2-ylmethyl)-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]methanesulfonamide
CID 671999
1-(furan-2-yl)-N-(furan-2-ylmethyl)-N-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]methanamine
CID 24534529
2-[[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl-(furan-2-ylmethyl)amino]methyl]phenol
CID 78820943
N-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(furan-2-ylmethyl)-1-phenylmethanamine
CID 55571234
N-[2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N-(furan-2-ylmethyl)-4-methylbenzamide
CID 83277431
3-[(2,6-dichlorophenyl)methyl-(furan-2-ylmethyl)amino]propanenitrile
CID 78823733
(2R)-1-[furan-2-ylmethyl-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]-3-(2-methylphenoxy)propan-2-ol
CID 93178462
3-[furan-2-ylmethyl-[[6-methyl-5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]amino]propanenitrile
CID 78821101
2-[N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]anilino]ethanol
CID 110881468
2-[4-[[furan-2-ylmethyl-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]amino]methyl]phenyl]sulfanyl-2-methylpropanoic acid
CID 59823763
3-[[2-cyanoethyl(furan-2-ylmethyl)amino]methyl]benzonitrile
CID 86911028
1-(furan-2-yl)-N-(furan-2-ylmethyl)-N-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]methanamine
CID 134018549

Frequently Asked Questions

What is the IUPAC name of 3-[furan-2-ylmethyl-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]amino]propanenitrile?
The IUPAC name of 3-[furan-2-ylmethyl-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]amino]propanenitrile (CID 86910998) is 3-[furan-2-ylmethyl-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]amino]propanenitrile.
What is the SMILES notation for 3-[furan-2-ylmethyl-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]amino]propanenitrile?
The canonical SMILES for 3-[furan-2-ylmethyl-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]amino]propanenitrile is Cc1ccc(-c2noc(CN(CCC#N)Cc3ccco3)n2)cc1.
What is the InChIKey of 3-[furan-2-ylmethyl-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]amino]propanenitrile?
The InChIKey is BLGGWHWCQQFRIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2/c1-14-5-7-15(8-6-14)18-20-17(24-21-18)13-22(10-3-9-19)12-16-4-2-11-23-16/h2,4-8,11H,3,10,12-13H2,1H3.
What are the key properties of 3-[furan-2-ylmethyl-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]amino]propanenitrile?
3-[furan-2-ylmethyl-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]amino]propanenitrile has a molecular weight of 322.37 g/mol, XLogP of 3.55, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[furan-2-ylmethyl-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]amino]propanenitrile is sourced from PubChem (CID 86910998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).