3-butyl-5,6-ditert-butyl-1-methyl-3,4-dihydropyridin-2-one

C18H33NO — CID 20872072

IUPAC3-butyl-5,6-ditert-butyl-1-methyl-3,4-dihydropyridin-2-one
SMILESCCCCC1CC(C(C)(C)C)=C(C(C)(C)C)N(C)C1=O
InChIInChI=1S/C18H33NO/c1-9-10-11-13-12-14(17(2,3)4)15(18(5,6)7)19(8)16(13)20/h13H,9-12H2,1-8H3
InChIKeyBNXSYHWVLJSTGH-UHFFFAOYSA-N
MW279.47 g/mol
LogP5.00
Rot. Bonds3

About 3-butyl-5,6-ditert-butyl-1-methyl-3,4-dihydropyridin-2-one

3-butyl-5,6-ditert-butyl-1-methyl-3,4-dihydropyridin-2-one (PubChem CID 20872072) has the molecular formula C18H33NO and a molecular weight of 279.47 g/mol. Its IUPAC name is 3-butyl-5,6-ditert-butyl-1-methyl-3,4-dihydropyridin-2-one.

Molecular Properties

Compound Name3-butyl-5,6-ditert-butyl-1-methyl-3,4-dihydropyridin-2-one
PubChem CID20872072
Molecular FormulaC18H33NO
Molecular Weight279.47 g/mol
Exact Mass279.26
IUPAC Name3-butyl-5,6-ditert-butyl-1-methyl-3,4-dihydropyridin-2-one
SMILESCCCCC1CC(C(C)(C)C)=C(C(C)(C)C)N(C)C1=O
InChIInChI=1S/C18H33NO/c1-9-10-11-13-12-14(17(2,3)4)15(18(5,6)7)19(8)16(13)20/h13H,9-12H2,1-8H3
InChIKeyBNXSYHWVLJSTGH-UHFFFAOYSA-N
XLogP5.00
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500279.47
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1,4-Dimethyl-3,4,5,6,7,8-hexahydroquinolin-2-one
CID 10856064
1,3-Dimethyl-3,4,5,6,7,8-hexahydroquinolin-2-one
CID 15531623
6-butyl-3,4-ditert-butyl-1-methyl-5,6-dihydro-2H-azepin-7-one
CID 20872073
4-butyl-6,7-ditert-butyl-1-methyl-4,5-dihydro-3H-azepin-2-one
CID 20872140
5,6-Ditert-butyl-1,3-dimethyl-3,4-dihydropyridin-2-one
CID 23402519
3-Butyl-5,6-ditert-butyl-1-methylpyridine-2,4-dione
CID 23402591
5,6-Ditert-butyl-1-methyl-3-propyl-3,4-dihydropyridin-2-one
CID 23552338
3,4-ditert-butyl-1-methyl-6-propyl-5,6-dihydro-2H-azepin-7-one
CID 23552340
5,6-Ditert-butyl-1-methyl-3-propylpyridine-2,4-dione
CID 23552343
6,7-ditert-butyl-1-methyl-4-propyl-4,5-dihydro-3H-azepin-2-one
CID 23552349
6,7-ditert-butyl-1,4-dimethyl-4,5-dihydro-3H-azepin-2-one
CID 23592077
1,3a,7-Trimethyl-3,4,5,6-tetrahydroindol-2-one
CID 57884028

Frequently Asked Questions

What is the IUPAC name of 3-butyl-5,6-ditert-butyl-1-methyl-3,4-dihydropyridin-2-one?
The IUPAC name of 3-butyl-5,6-ditert-butyl-1-methyl-3,4-dihydropyridin-2-one (CID 20872072) is 3-butyl-5,6-ditert-butyl-1-methyl-3,4-dihydropyridin-2-one.
What is the SMILES notation for 3-butyl-5,6-ditert-butyl-1-methyl-3,4-dihydropyridin-2-one?
The canonical SMILES for 3-butyl-5,6-ditert-butyl-1-methyl-3,4-dihydropyridin-2-one is CCCCC1CC(C(C)(C)C)=C(C(C)(C)C)N(C)C1=O.
What is the InChIKey of 3-butyl-5,6-ditert-butyl-1-methyl-3,4-dihydropyridin-2-one?
The InChIKey is BNXSYHWVLJSTGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33NO/c1-9-10-11-13-12-14(17(2,3)4)15(18(5,6)7)19(8)16(13)20/h13H,9-12H2,1-8H3.
What are the key properties of 3-butyl-5,6-ditert-butyl-1-methyl-3,4-dihydropyridin-2-one?
3-butyl-5,6-ditert-butyl-1-methyl-3,4-dihydropyridin-2-one has a molecular weight of 279.47 g/mol, XLogP of 5.00, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-5,6-ditert-butyl-1-methyl-3,4-dihydropyridin-2-one is sourced from PubChem (CID 20872072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).