1-[1-(4-tert-butylcyclohexanecarbonyl)-3,6-dihydro-2H-pyridin-4-yl]-2,2-dimethylpropan-1-one

C21H35NO2 — CID 170668429

IUPAC1-[1-(4-tert-butylcyclohexanecarbonyl)-3,6-dihydro-2H-pyridin-4-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)C1=CCN(C(=O)C2CCC(C(C)(C)C)CC2)CC1
InChIInChI=1S/C21H35NO2/c1-20(2,3)17-9-7-16(8-10-17)19(24)22-13-11-15(12-14-22)18(23)21(4,5)6/h11,16-17H,7-10,12-14H2,1-6H3
InChIKeyRLMIMWBPFXJYCB-UHFFFAOYSA-N
MW333.52 g/mol
LogP4.61
Rot. Bonds2

About 1-[1-(4-tert-butylcyclohexanecarbonyl)-3,6-dihydro-2H-pyridin-4-yl]-2,2-dimethylpropan-1-one

1-[1-(4-tert-butylcyclohexanecarbonyl)-3,6-dihydro-2H-pyridin-4-yl]-2,2-dimethylpropan-1-one (PubChem CID 170668429) has the molecular formula C21H35NO2 and a molecular weight of 333.52 g/mol. Its IUPAC name is 1-[1-(4-tert-butylcyclohexanecarbonyl)-3,6-dihydro-2H-pyridin-4-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[1-(4-tert-butylcyclohexanecarbonyl)-3,6-dihydro-2H-pyridin-4-yl]-2,2-dimethylpropan-1-one
PubChem CID170668429
Molecular FormulaC21H35NO2
Molecular Weight333.52 g/mol
Exact Mass333.27
IUPAC Name1-[1-(4-tert-butylcyclohexanecarbonyl)-3,6-dihydro-2H-pyridin-4-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)C1=CCN(C(=O)C2CCC(C(C)(C)C)CC2)CC1
InChIInChI=1S/C21H35NO2/c1-20(2,3)17-9-7-16(8-10-17)19(24)22-13-11-15(12-14-22)18(23)21(4,5)6/h11,16-17H,7-10,12-14H2,1-6H3
InChIKeyRLMIMWBPFXJYCB-UHFFFAOYSA-N
XLogP4.61
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.52
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-tert-butylcyclohexanecarbonyl)-3,6-dihydro-2H-pyridin-4-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[1-(4-tert-butylcyclohexanecarbonyl)-3,6-dihydro-2H-pyridin-4-yl]-2,2-dimethylpropan-1-one (CID 170668429) is 1-[1-(4-tert-butylcyclohexanecarbonyl)-3,6-dihydro-2H-pyridin-4-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[1-(4-tert-butylcyclohexanecarbonyl)-3,6-dihydro-2H-pyridin-4-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[1-(4-tert-butylcyclohexanecarbonyl)-3,6-dihydro-2H-pyridin-4-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)C1=CCN(C(=O)C2CCC(C(C)(C)C)CC2)CC1.
What is the InChIKey of 1-[1-(4-tert-butylcyclohexanecarbonyl)-3,6-dihydro-2H-pyridin-4-yl]-2,2-dimethylpropan-1-one?
The InChIKey is RLMIMWBPFXJYCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35NO2/c1-20(2,3)17-9-7-16(8-10-17)19(24)22-13-11-15(12-14-22)18(23)21(4,5)6/h11,16-17H,7-10,12-14H2,1-6H3.
What are the key properties of 1-[1-(4-tert-butylcyclohexanecarbonyl)-3,6-dihydro-2H-pyridin-4-yl]-2,2-dimethylpropan-1-one?
1-[1-(4-tert-butylcyclohexanecarbonyl)-3,6-dihydro-2H-pyridin-4-yl]-2,2-dimethylpropan-1-one has a molecular weight of 333.52 g/mol, XLogP of 4.61, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-tert-butylcyclohexanecarbonyl)-3,6-dihydro-2H-pyridin-4-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 170668429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).