4-(5-tert-butyl-1,4-oxazepan-2-yl)benzonitrile

C16H22N2O — CID 106352878

IUPAC4-(5-tert-butyl-1,4-oxazepan-2-yl)benzonitrile
SMILESCC(C)(C)C1CCOC(c2ccc(C#N)cc2)CN1
InChIInChI=1S/C16H22N2O/c1-16(2,3)15-8-9-19-14(11-18-15)13-6-4-12(10-17)5-7-13/h4-7,14-15,18H,8-9,11H2,1-3H3
InChIKeyCWYBMQUOSRXPDO-UHFFFAOYSA-N
MW258.37 g/mol
LogP3.02
Rot. Bonds1

About 4-(5-tert-butyl-1,4-oxazepan-2-yl)benzonitrile

4-(5-tert-butyl-1,4-oxazepan-2-yl)benzonitrile (PubChem CID 106352878) has the molecular formula C16H22N2O and a molecular weight of 258.37 g/mol. Its IUPAC name is 4-(5-tert-butyl-1,4-oxazepan-2-yl)benzonitrile.

Molecular Properties

Compound Name4-(5-tert-butyl-1,4-oxazepan-2-yl)benzonitrile
PubChem CID106352878
Molecular FormulaC16H22N2O
Molecular Weight258.37 g/mol
Exact Mass258.17
IUPAC Name4-(5-tert-butyl-1,4-oxazepan-2-yl)benzonitrile
SMILESCC(C)(C)C1CCOC(c2ccc(C#N)cc2)CN1
InChIInChI=1S/C16H22N2O/c1-16(2,3)15-8-9-19-14(11-18-15)13-6-4-12(10-17)5-7-13/h4-7,14-15,18H,8-9,11H2,1-3H3
InChIKeyCWYBMQUOSRXPDO-UHFFFAOYSA-N
XLogP3.02
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-(5-tert-butyl-1,4-oxazepan-2-yl)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(5-tert-butyl-1,4-oxazepan-2-yl)benzonitrile?
The IUPAC name of 4-(5-tert-butyl-1,4-oxazepan-2-yl)benzonitrile (CID 106352878) is 4-(5-tert-butyl-1,4-oxazepan-2-yl)benzonitrile.
What is the SMILES notation for 4-(5-tert-butyl-1,4-oxazepan-2-yl)benzonitrile?
The canonical SMILES for 4-(5-tert-butyl-1,4-oxazepan-2-yl)benzonitrile is CC(C)(C)C1CCOC(c2ccc(C#N)cc2)CN1.
What is the InChIKey of 4-(5-tert-butyl-1,4-oxazepan-2-yl)benzonitrile?
The InChIKey is CWYBMQUOSRXPDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O/c1-16(2,3)15-8-9-19-14(11-18-15)13-6-4-12(10-17)5-7-13/h4-7,14-15,18H,8-9,11H2,1-3H3.
What are the key properties of 4-(5-tert-butyl-1,4-oxazepan-2-yl)benzonitrile?
4-(5-tert-butyl-1,4-oxazepan-2-yl)benzonitrile has a molecular weight of 258.37 g/mol, XLogP of 3.02, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-tert-butyl-1,4-oxazepan-2-yl)benzonitrile is sourced from PubChem (CID 106352878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).