4-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methylamino]benzonitrile

C17H14N4O2 — CID 110652725

IUPAC4-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methylamino]benzonitrile
SMILESCOc1ccccc1-c1nnc(CNc2ccc(C#N)cc2)o1
InChIInChI=1S/C17H14N4O2/c1-22-15-5-3-2-4-14(15)17-21-20-16(23-17)11-19-13-8-6-12(10-18)7-9-13/h2-9,19H,11H2,1H3
InChIKeyBVRQVVNFULMCPA-UHFFFAOYSA-N
MW306.33 g/mol
LogP3.23
Rot. Bonds5

About 4-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methylamino]benzonitrile

4-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methylamino]benzonitrile (PubChem CID 110652725) has the molecular formula C17H14N4O2 and a molecular weight of 306.33 g/mol. Its IUPAC name is 4-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methylamino]benzonitrile.

Molecular Properties

Compound Name4-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methylamino]benzonitrile
PubChem CID110652725
Molecular FormulaC17H14N4O2
Molecular Weight306.33 g/mol
Exact Mass306.11
IUPAC Name4-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methylamino]benzonitrile
SMILESCOc1ccccc1-c1nnc(CNc2ccc(C#N)cc2)o1
InChIInChI=1S/C17H14N4O2/c1-22-15-5-3-2-4-14(15)17-21-20-16(23-17)11-19-13-8-6-12(10-18)7-9-13/h2-9,19H,11H2,1H3
InChIKeyBVRQVVNFULMCPA-UHFFFAOYSA-N
XLogP3.23
TPSA83.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.33
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-methylaniline
CID 110652632
N-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-piperidin-1-ylaniline
CID 110652691
3-fluoro-N-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline
CID 110652698
3-chloro-4-fluoro-N-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline
CID 110652660
N-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-2,4,6-trimethylaniline
CID 110652646
2-methoxy-N-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-5-methylaniline
CID 110652671
4-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methylamino]benzonitrile
CID 71850887
N-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-2,4-dimethylaniline
CID 110652635
2-bromo-N-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-methylaniline
CID 94991608
N-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-(4-methylphenyl)methanamine
CID 110652564
3,4-dimethoxy-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline
CID 18870590
2-chloro-N-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]benzenesulfonamide
CID 110319996

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methylamino]benzonitrile?
The IUPAC name of 4-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methylamino]benzonitrile (CID 110652725) is 4-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methylamino]benzonitrile.
What is the SMILES notation for 4-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methylamino]benzonitrile?
The canonical SMILES for 4-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methylamino]benzonitrile is COc1ccccc1-c1nnc(CNc2ccc(C#N)cc2)o1.
What is the InChIKey of 4-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methylamino]benzonitrile?
The InChIKey is BVRQVVNFULMCPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O2/c1-22-15-5-3-2-4-14(15)17-21-20-16(23-17)11-19-13-8-6-12(10-18)7-9-13/h2-9,19H,11H2,1H3.
What are the key properties of 4-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methylamino]benzonitrile?
4-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methylamino]benzonitrile has a molecular weight of 306.33 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methylamino]benzonitrile is sourced from PubChem (CID 110652725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).