(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-cyclohexylmethanone

C16H27NO — CID 121450286

IUPAC(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-cyclohexylmethanone
SMILESCC(C)(C)C1=CCN(C(=O)C2CCCCC2)CC1
InChIInChI=1S/C16H27NO/c1-16(2,3)14-9-11-17(12-10-14)15(18)13-7-5-4-6-8-13/h9,13H,4-8,10-12H2,1-3H3
InChIKeyNHJVJTBRJOIBST-UHFFFAOYSA-N
MW249.40 g/mol
LogP3.77
Rot. Bonds1

About (4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-cyclohexylmethanone

(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-cyclohexylmethanone (PubChem CID 121450286) has the molecular formula C16H27NO and a molecular weight of 249.40 g/mol. Its IUPAC name is (4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-cyclohexylmethanone.

Molecular Properties

Compound Name(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-cyclohexylmethanone
PubChem CID121450286
Molecular FormulaC16H27NO
Molecular Weight249.40 g/mol
Exact Mass249.21
IUPAC Name(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-cyclohexylmethanone
SMILESCC(C)(C)C1=CCN(C(=O)C2CCCCC2)CC1
InChIInChI=1S/C16H27NO/c1-16(2,3)14-9-11-17(12-10-14)15(18)13-7-5-4-6-8-13/h9,13H,4-8,10-12H2,1-3H3
InChIKeyNHJVJTBRJOIBST-UHFFFAOYSA-N
XLogP3.77
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-cyclohexylmethanone 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-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-cyclohexylmethanone?
The IUPAC name of (4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-cyclohexylmethanone (CID 121450286) is (4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-cyclohexylmethanone.
What is the SMILES notation for (4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-cyclohexylmethanone?
The canonical SMILES for (4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-cyclohexylmethanone is CC(C)(C)C1=CCN(C(=O)C2CCCCC2)CC1.
What is the InChIKey of (4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-cyclohexylmethanone?
The InChIKey is NHJVJTBRJOIBST-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO/c1-16(2,3)14-9-11-17(12-10-14)15(18)13-7-5-4-6-8-13/h9,13H,4-8,10-12H2,1-3H3.
What are the key properties of (4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-cyclohexylmethanone?
(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-cyclohexylmethanone has a molecular weight of 249.40 g/mol, XLogP of 3.77, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-cyclohexylmethanone is sourced from PubChem (CID 121450286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).