3-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylamino]-4-ethoxybenzonitrile

C19H18N4O2 — CID 47077740

IUPAC3-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylamino]-4-ethoxybenzonitrile
SMILESCCOc1ccc(C#N)cc1NCc1nc(Cc2ccccc2)no1
InChIInChI=1S/C19H18N4O2/c1-2-24-17-9-8-15(12-20)10-16(17)21-13-19-22-18(23-25-19)11-14-6-4-3-5-7-14/h3-10,21H,2,11,13H2,1H3
InChIKeyDVUXEFYIUUEDKN-UHFFFAOYSA-N
MW334.38 g/mol
LogP3.54
Rot. Bonds7

About 3-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylamino]-4-ethoxybenzonitrile

3-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylamino]-4-ethoxybenzonitrile (PubChem CID 47077740) has the molecular formula C19H18N4O2 and a molecular weight of 334.38 g/mol. Its IUPAC name is 3-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylamino]-4-ethoxybenzonitrile.

Molecular Properties

Compound Name3-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylamino]-4-ethoxybenzonitrile
PubChem CID47077740
Molecular FormulaC19H18N4O2
Molecular Weight334.38 g/mol
Exact Mass334.14
IUPAC Name3-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylamino]-4-ethoxybenzonitrile
SMILESCCOc1ccc(C#N)cc1NCc1nc(Cc2ccccc2)no1
InChIInChI=1S/C19H18N4O2/c1-2-24-17-9-8-15(12-20)10-16(17)21-13-19-22-18(23-25-19)11-14-6-4-3-5-7-14/h3-10,21H,2,11,13H2,1H3
InChIKeyDVUXEFYIUUEDKN-UHFFFAOYSA-N
XLogP3.54
TPSA83.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-ethoxy-4-[(3-propyl-1,2,4-oxadiazol-5-yl)methoxy]benzonitrile
CID 60722210
3-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylamino]-4-propan-2-yloxybenzonitrile
CID 47077641
N-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-3-methylpentan-3-amine
CID 103746603
5-(azepan-1-ylsulfonyl)-N-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-2-methoxyaniline
CID 60535316
N-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-1-phenylmethanamine
CID 43663035
3-ethoxy-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]benzonitrile
CID 47145059
N-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-2-methoxy-2-methylpropan-1-amine
CID 104760594
5-chloro-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-2-propoxyaniline
CID 87029729
N-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-3-methylbutan-2-amine
CID 43663072
2-ethoxy-4-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]aniline
CID 87029742
N-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-1-methylcyclopropan-1-amine
CID 113485424
3-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylamino]-2,2-dimethylpropan-1-ol
CID 115359974

Frequently Asked Questions

What is the IUPAC name of 3-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylamino]-4-ethoxybenzonitrile?
The IUPAC name of 3-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylamino]-4-ethoxybenzonitrile (CID 47077740) is 3-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylamino]-4-ethoxybenzonitrile.
What is the SMILES notation for 3-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylamino]-4-ethoxybenzonitrile?
The canonical SMILES for 3-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylamino]-4-ethoxybenzonitrile is CCOc1ccc(C#N)cc1NCc1nc(Cc2ccccc2)no1.
What is the InChIKey of 3-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylamino]-4-ethoxybenzonitrile?
The InChIKey is DVUXEFYIUUEDKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O2/c1-2-24-17-9-8-15(12-20)10-16(17)21-13-19-22-18(23-25-19)11-14-6-4-3-5-7-14/h3-10,21H,2,11,13H2,1H3.
What are the key properties of 3-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylamino]-4-ethoxybenzonitrile?
3-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylamino]-4-ethoxybenzonitrile has a molecular weight of 334.38 g/mol, XLogP of 3.54, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylamino]-4-ethoxybenzonitrile is sourced from PubChem (CID 47077740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).