N-[(3,5-ditert-butyl-1-methyl-4-oxocyclohexa-2,5-dien-1-yl)methyl]-N-methylacetamide

C19H31NO2 — CID 146162511

IUPACN-[(3,5-ditert-butyl-1-methyl-4-oxocyclohexa-2,5-dien-1-yl)methyl]-N-methylacetamide
SMILESCC(=O)N(C)CC1(C)C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C1
InChIInChI=1S/C19H31NO2/c1-13(21)20(9)12-19(8)10-14(17(2,3)4)16(22)15(11-19)18(5,6)7/h10-11H,12H2,1-9H3
InChIKeyLUZBNIJCORNPPW-UHFFFAOYSA-N
MW305.46 g/mol
LogP4.00
Rot. Bonds2

About N-[(3,5-ditert-butyl-1-methyl-4-oxocyclohexa-2,5-dien-1-yl)methyl]-N-methylacetamide

N-[(3,5-ditert-butyl-1-methyl-4-oxocyclohexa-2,5-dien-1-yl)methyl]-N-methylacetamide (PubChem CID 146162511) has the molecular formula C19H31NO2 and a molecular weight of 305.46 g/mol. Its IUPAC name is N-[(3,5-ditert-butyl-1-methyl-4-oxocyclohexa-2,5-dien-1-yl)methyl]-N-methylacetamide.

Molecular Properties

Compound NameN-[(3,5-ditert-butyl-1-methyl-4-oxocyclohexa-2,5-dien-1-yl)methyl]-N-methylacetamide
PubChem CID146162511
Molecular FormulaC19H31NO2
Molecular Weight305.46 g/mol
Exact Mass305.24
IUPAC NameN-[(3,5-ditert-butyl-1-methyl-4-oxocyclohexa-2,5-dien-1-yl)methyl]-N-methylacetamide
SMILESCC(=O)N(C)CC1(C)C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C1
InChIInChI=1S/C19H31NO2/c1-13(21)20(9)12-19(8)10-14(17(2,3)4)16(22)15(11-19)18(5,6)7/h10-11H,12H2,1-9H3
InChIKeyLUZBNIJCORNPPW-UHFFFAOYSA-N
XLogP4.00
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.46
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N,N-Diethyl-2-(3,5-di-tert-butyl-4-oxocyclohexa-2,5-dienylidene)acetamide
CID 22019858
N,N-diethyl-3,3-dimethyl-6-oxocyclohexene-1-carboxamide
CID 10900235

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-ditert-butyl-1-methyl-4-oxocyclohexa-2,5-dien-1-yl)methyl]-N-methylacetamide?
The IUPAC name of N-[(3,5-ditert-butyl-1-methyl-4-oxocyclohexa-2,5-dien-1-yl)methyl]-N-methylacetamide (CID 146162511) is N-[(3,5-ditert-butyl-1-methyl-4-oxocyclohexa-2,5-dien-1-yl)methyl]-N-methylacetamide.
What is the SMILES notation for N-[(3,5-ditert-butyl-1-methyl-4-oxocyclohexa-2,5-dien-1-yl)methyl]-N-methylacetamide?
The canonical SMILES for N-[(3,5-ditert-butyl-1-methyl-4-oxocyclohexa-2,5-dien-1-yl)methyl]-N-methylacetamide is CC(=O)N(C)CC1(C)C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C1.
What is the InChIKey of N-[(3,5-ditert-butyl-1-methyl-4-oxocyclohexa-2,5-dien-1-yl)methyl]-N-methylacetamide?
The InChIKey is LUZBNIJCORNPPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NO2/c1-13(21)20(9)12-19(8)10-14(17(2,3)4)16(22)15(11-19)18(5,6)7/h10-11H,12H2,1-9H3.
What are the key properties of N-[(3,5-ditert-butyl-1-methyl-4-oxocyclohexa-2,5-dien-1-yl)methyl]-N-methylacetamide?
N-[(3,5-ditert-butyl-1-methyl-4-oxocyclohexa-2,5-dien-1-yl)methyl]-N-methylacetamide has a molecular weight of 305.46 g/mol, XLogP of 4.00, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-ditert-butyl-1-methyl-4-oxocyclohexa-2,5-dien-1-yl)methyl]-N-methylacetamide is sourced from PubChem (CID 146162511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).