3-[[1-benzofuran-2-yl-(1-butyltetrazol-5-yl)methyl]-benzylamino]propanenitrile

C24H26N6O — CID 53300912

IUPAC3-[[1-benzofuran-2-yl-(1-butyltetrazol-5-yl)methyl]-benzylamino]propanenitrile
SMILESCCCCn1nnnc1C(c1cc2ccccc2o1)N(CCC#N)Cc1ccccc1
InChIInChI=1S/C24H26N6O/c1-2-3-16-30-24(26-27-28-30)23(22-17-20-12-7-8-13-21(20)31-22)29(15-9-14-25)18-19-10-5-4-6-11-19/h4-8,10-13,17,23H,2-3,9,15-16,18H2,1H3
InChIKeyVJCYECSPJQMKEM-UHFFFAOYSA-N
MW414.51 g/mol
LogP4.72
Rot. Bonds10

About 3-[[1-benzofuran-2-yl-(1-butyltetrazol-5-yl)methyl]-benzylamino]propanenitrile

3-[[1-benzofuran-2-yl-(1-butyltetrazol-5-yl)methyl]-benzylamino]propanenitrile (PubChem CID 53300912) has the molecular formula C24H26N6O and a molecular weight of 414.51 g/mol. Its IUPAC name is 3-[[1-benzofuran-2-yl-(1-butyltetrazol-5-yl)methyl]-benzylamino]propanenitrile.

Molecular Properties

Compound Name3-[[1-benzofuran-2-yl-(1-butyltetrazol-5-yl)methyl]-benzylamino]propanenitrile
PubChem CID53300912
Molecular FormulaC24H26N6O
Molecular Weight414.51 g/mol
Exact Mass414.22
IUPAC Name3-[[1-benzofuran-2-yl-(1-butyltetrazol-5-yl)methyl]-benzylamino]propanenitrile
SMILESCCCCn1nnnc1C(c1cc2ccccc2o1)N(CCC#N)Cc1ccccc1
InChIInChI=1S/C24H26N6O/c1-2-3-16-30-24(26-27-28-30)23(22-17-20-12-7-8-13-21(20)31-22)29(15-9-14-25)18-19-10-5-4-6-11-19/h4-8,10-13,17,23H,2-3,9,15-16,18H2,1H3
InChIKeyVJCYECSPJQMKEM-UHFFFAOYSA-N
XLogP4.72
TPSA83.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-benzofuran-2-yl-(1-butyltetrazol-5-yl)methyl]-benzylamino]propanenitrile?
The IUPAC name of 3-[[1-benzofuran-2-yl-(1-butyltetrazol-5-yl)methyl]-benzylamino]propanenitrile (CID 53300912) is 3-[[1-benzofuran-2-yl-(1-butyltetrazol-5-yl)methyl]-benzylamino]propanenitrile.
What is the SMILES notation for 3-[[1-benzofuran-2-yl-(1-butyltetrazol-5-yl)methyl]-benzylamino]propanenitrile?
The canonical SMILES for 3-[[1-benzofuran-2-yl-(1-butyltetrazol-5-yl)methyl]-benzylamino]propanenitrile is CCCCn1nnnc1C(c1cc2ccccc2o1)N(CCC#N)Cc1ccccc1.
What is the InChIKey of 3-[[1-benzofuran-2-yl-(1-butyltetrazol-5-yl)methyl]-benzylamino]propanenitrile?
The InChIKey is VJCYECSPJQMKEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O/c1-2-3-16-30-24(26-27-28-30)23(22-17-20-12-7-8-13-21(20)31-22)29(15-9-14-25)18-19-10-5-4-6-11-19/h4-8,10-13,17,23H,2-3,9,15-16,18H2,1H3.
What are the key properties of 3-[[1-benzofuran-2-yl-(1-butyltetrazol-5-yl)methyl]-benzylamino]propanenitrile?
3-[[1-benzofuran-2-yl-(1-butyltetrazol-5-yl)methyl]-benzylamino]propanenitrile has a molecular weight of 414.51 g/mol, XLogP of 4.72, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-benzofuran-2-yl-(1-butyltetrazol-5-yl)methyl]-benzylamino]propanenitrile is sourced from PubChem (CID 53300912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).