4-(4-tert-butyl-3,6-dihydro-2H-pyridine-1-carbonyl)cyclohexane-1-carbonitrile

C17H26N2O — CID 121450249

IUPAC4-(4-tert-butyl-3,6-dihydro-2H-pyridine-1-carbonyl)cyclohexane-1-carbonitrile
SMILESCC(C)(C)C1=CCN(C(=O)C2CCC(C#N)CC2)CC1
InChIInChI=1S/C17H26N2O/c1-17(2,3)15-8-10-19(11-9-15)16(20)14-6-4-13(12-18)5-7-14/h8,13-14H,4-7,9-11H2,1-3H3
InChIKeyVFMSUYCZVFULMI-UHFFFAOYSA-N
MW274.41 g/mol
LogP3.52
Rot. Bonds1

About 4-(4-tert-butyl-3,6-dihydro-2H-pyridine-1-carbonyl)cyclohexane-1-carbonitrile

4-(4-tert-butyl-3,6-dihydro-2H-pyridine-1-carbonyl)cyclohexane-1-carbonitrile (PubChem CID 121450249) has the molecular formula C17H26N2O and a molecular weight of 274.41 g/mol. Its IUPAC name is 4-(4-tert-butyl-3,6-dihydro-2H-pyridine-1-carbonyl)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-(4-tert-butyl-3,6-dihydro-2H-pyridine-1-carbonyl)cyclohexane-1-carbonitrile
PubChem CID121450249
Molecular FormulaC17H26N2O
Molecular Weight274.41 g/mol
Exact Mass274.20
IUPAC Name4-(4-tert-butyl-3,6-dihydro-2H-pyridine-1-carbonyl)cyclohexane-1-carbonitrile
SMILESCC(C)(C)C1=CCN(C(=O)C2CCC(C#N)CC2)CC1
InChIInChI=1S/C17H26N2O/c1-17(2,3)15-8-10-19(11-9-15)16(20)14-6-4-13(12-18)5-7-14/h8,13-14H,4-7,9-11H2,1-3H3
InChIKeyVFMSUYCZVFULMI-UHFFFAOYSA-N
XLogP3.52
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butyl-3,6-dihydro-2H-pyridine-1-carbonyl)cyclohexane-1-carbonitrile?
The IUPAC name of 4-(4-tert-butyl-3,6-dihydro-2H-pyridine-1-carbonyl)cyclohexane-1-carbonitrile (CID 121450249) is 4-(4-tert-butyl-3,6-dihydro-2H-pyridine-1-carbonyl)cyclohexane-1-carbonitrile.
What is the SMILES notation for 4-(4-tert-butyl-3,6-dihydro-2H-pyridine-1-carbonyl)cyclohexane-1-carbonitrile?
The canonical SMILES for 4-(4-tert-butyl-3,6-dihydro-2H-pyridine-1-carbonyl)cyclohexane-1-carbonitrile is CC(C)(C)C1=CCN(C(=O)C2CCC(C#N)CC2)CC1.
What is the InChIKey of 4-(4-tert-butyl-3,6-dihydro-2H-pyridine-1-carbonyl)cyclohexane-1-carbonitrile?
The InChIKey is VFMSUYCZVFULMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O/c1-17(2,3)15-8-10-19(11-9-15)16(20)14-6-4-13(12-18)5-7-14/h8,13-14H,4-7,9-11H2,1-3H3.
What are the key properties of 4-(4-tert-butyl-3,6-dihydro-2H-pyridine-1-carbonyl)cyclohexane-1-carbonitrile?
4-(4-tert-butyl-3,6-dihydro-2H-pyridine-1-carbonyl)cyclohexane-1-carbonitrile has a molecular weight of 274.41 g/mol, XLogP of 3.52, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butyl-3,6-dihydro-2H-pyridine-1-carbonyl)cyclohexane-1-carbonitrile is sourced from PubChem (CID 121450249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).