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

C17H26N2O — CID 115776489

IUPAC1-(4-tert-butyl-3,6-dihydro-2H-pyridine-1-carbonyl)cyclohexane-1-carbonitrile
SMILESCC(C)(C)C1=CCN(C(=O)C2(C#N)CCCCC2)CC1
InChIInChI=1S/C17H26N2O/c1-16(2,3)14-7-11-19(12-8-14)15(20)17(13-18)9-5-4-6-10-17/h7H,4-6,8-12H2,1-3H3
InChIKeyDASAUMIKRSWVBH-UHFFFAOYSA-N
MW274.41 g/mol
LogP3.67
Rot. Bonds1

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

1-(4-tert-butyl-3,6-dihydro-2H-pyridine-1-carbonyl)cyclohexane-1-carbonitrile (PubChem CID 115776489) has the molecular formula C17H26N2O and a molecular weight of 274.41 g/mol. Its IUPAC name is 1-(4-tert-butyl-3,6-dihydro-2H-pyridine-1-carbonyl)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-(4-tert-butyl-3,6-dihydro-2H-pyridine-1-carbonyl)cyclohexane-1-carbonitrile
PubChem CID115776489
Molecular FormulaC17H26N2O
Molecular Weight274.41 g/mol
Exact Mass274.20
IUPAC Name1-(4-tert-butyl-3,6-dihydro-2H-pyridine-1-carbonyl)cyclohexane-1-carbonitrile
SMILESCC(C)(C)C1=CCN(C(=O)C2(C#N)CCCCC2)CC1
InChIInChI=1S/C17H26N2O/c1-16(2,3)14-7-11-19(12-8-14)15(20)17(13-18)9-5-4-6-10-17/h7H,4-6,8-12H2,1-3H3
InChIKeyDASAUMIKRSWVBH-UHFFFAOYSA-N
XLogP3.67
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 ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(1S,4S,6S)-3-methyl-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-6-propan-2-ylcyclohex-2-en-1-yl]acetonitrile
CID 38029966
1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]cycloheptane-1-carbonitrile
CID 114489951
2-propyl-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]pentanenitrile
CID 114489953
1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]cyclohexane-1-carbonitrile
CID 115772155
4-(4-tert-butyl-3,6-dihydro-2H-pyridine-1-carbonyl)cyclohexane-1-carbonitrile
CID 121450249
4-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-4-oxobutanenitrile
CID 121450275
(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-cyclohexylmethanone
CID 121450286
cyclohexyl-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 121451665
4-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)cyclohexane-1-carbonitrile
CID 121451666
(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-(4-methylcyclohexyl)methanone
CID 134370446
cyclohexyl-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone;ethane
CID 145147974
ethane;4-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)cyclohexane-1-carbonitrile
CID 145147990

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butyl-3,6-dihydro-2H-pyridine-1-carbonyl)cyclohexane-1-carbonitrile?
The IUPAC name of 1-(4-tert-butyl-3,6-dihydro-2H-pyridine-1-carbonyl)cyclohexane-1-carbonitrile (CID 115776489) is 1-(4-tert-butyl-3,6-dihydro-2H-pyridine-1-carbonyl)cyclohexane-1-carbonitrile.
What is the SMILES notation for 1-(4-tert-butyl-3,6-dihydro-2H-pyridine-1-carbonyl)cyclohexane-1-carbonitrile?
The canonical SMILES for 1-(4-tert-butyl-3,6-dihydro-2H-pyridine-1-carbonyl)cyclohexane-1-carbonitrile is CC(C)(C)C1=CCN(C(=O)C2(C#N)CCCCC2)CC1.
What is the InChIKey of 1-(4-tert-butyl-3,6-dihydro-2H-pyridine-1-carbonyl)cyclohexane-1-carbonitrile?
The InChIKey is DASAUMIKRSWVBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O/c1-16(2,3)14-7-11-19(12-8-14)15(20)17(13-18)9-5-4-6-10-17/h7H,4-6,8-12H2,1-3H3.
What are the key properties of 1-(4-tert-butyl-3,6-dihydro-2H-pyridine-1-carbonyl)cyclohexane-1-carbonitrile?
1-(4-tert-butyl-3,6-dihydro-2H-pyridine-1-carbonyl)cyclohexane-1-carbonitrile has a molecular weight of 274.41 g/mol, XLogP of 3.67, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butyl-3,6-dihydro-2H-pyridine-1-carbonyl)cyclohexane-1-carbonitrile is sourced from PubChem (CID 115776489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).