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

C14H25NO2 — CID 113340791

IUPAC1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-2-propoxyethanone
SMILESCCCOCC(=O)N1CC=C(C(C)(C)C)CC1
InChIInChI=1S/C14H25NO2/c1-5-10-17-11-13(16)15-8-6-12(7-9-15)14(2,3)4/h6H,5,7-11H2,1-4H3
InChIKeyOUMBSEJBKAUNBZ-UHFFFAOYSA-N
MW239.36 g/mol
LogP2.62
Rot. Bonds4

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

1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-2-propoxyethanone (PubChem CID 113340791) has the molecular formula C14H25NO2 and a molecular weight of 239.36 g/mol. Its IUPAC name is 1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-2-propoxyethanone.

Molecular Properties

Compound Name1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-2-propoxyethanone
PubChem CID113340791
Molecular FormulaC14H25NO2
Molecular Weight239.36 g/mol
Exact Mass239.19
IUPAC Name1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-2-propoxyethanone
SMILESCCCOCC(=O)N1CC=C(C(C)(C)C)CC1
InChIInChI=1S/C14H25NO2/c1-5-10-17-11-13(16)15-8-6-12(7-9-15)14(2,3)4/h6H,5,7-11H2,1-4H3
InChIKeyOUMBSEJBKAUNBZ-UHFFFAOYSA-N
XLogP2.62
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-1-(4-propan-2-yl-3,6-dihydro-2H-pyridin-1-yl)ethanone
CID 58546769
1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-2-methoxyethanone
CID 58547259
1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-2-methoxypropan-1-one
CID 58547662
2-methoxy-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)ethanone
CID 59091848
2-ethoxy-1-(4-propan-2-yl-3,6-dihydro-2H-pyridin-1-yl)ethanone
CID 70639902
1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-2-ethoxyethanone
CID 70639905
2-methoxy-1-(4-propan-2-yl-3,6-dihydro-2H-pyridin-1-yl)propan-1-one
CID 90305748
1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-2-hydroxyethanone
CID 117970416
1-[(6S)-5-tert-butyl-6-methyl-3,6-dihydro-2H-pyridin-1-yl]-2-methoxyethanone
CID 146762246
1-[(6R)-5-tert-butyl-6-methyl-3,6-dihydro-2H-pyridin-1-yl]-2-methoxyethanone
CID 146762247
1-(5-tert-butyl-6-methyl-3,6-dihydro-2H-pyridin-1-yl)-2-methoxyethanone
CID 146762248
2-methoxy-1-[(6R)-6-methyl-5-propan-2-yl-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 147967011

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-2-propoxyethanone?
The IUPAC name of 1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-2-propoxyethanone (CID 113340791) is 1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-2-propoxyethanone.
What is the SMILES notation for 1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-2-propoxyethanone?
The canonical SMILES for 1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-2-propoxyethanone is CCCOCC(=O)N1CC=C(C(C)(C)C)CC1.
What is the InChIKey of 1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-2-propoxyethanone?
The InChIKey is OUMBSEJBKAUNBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO2/c1-5-10-17-11-13(16)15-8-6-12(7-9-15)14(2,3)4/h6H,5,7-11H2,1-4H3.
What are the key properties of 1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-2-propoxyethanone?
1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-2-propoxyethanone has a molecular weight of 239.36 g/mol, XLogP of 2.62, 4 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-pyridin-1-yl)-2-propoxyethanone is sourced from PubChem (CID 113340791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).