3-(2,2-dimethylpropanoyl)-N,N-diethyl-5,5-dimethyl-4-oxohexanamide

C17H31NO3 — CID 91568368

IUPAC3-(2,2-dimethylpropanoyl)-N,N-diethyl-5,5-dimethyl-4-oxohexanamide
SMILESCCN(CC)C(=O)CC(C(=O)C(C)(C)C)C(=O)C(C)(C)C
InChIInChI=1S/C17H31NO3/c1-9-18(10-2)13(19)11-12(14(20)16(3,4)5)15(21)17(6,7)8/h12H,9-11H2,1-8H3
InChIKeyPJGAOCQISHFNLK-UHFFFAOYSA-N
MW297.44 g/mol
LogP3.09
Rot. Bonds6

About 3-(2,2-dimethylpropanoyl)-N,N-diethyl-5,5-dimethyl-4-oxohexanamide

3-(2,2-dimethylpropanoyl)-N,N-diethyl-5,5-dimethyl-4-oxohexanamide (PubChem CID 91568368) has the molecular formula C17H31NO3 and a molecular weight of 297.44 g/mol. Its IUPAC name is 3-(2,2-dimethylpropanoyl)-N,N-diethyl-5,5-dimethyl-4-oxohexanamide.

Molecular Properties

Compound Name3-(2,2-dimethylpropanoyl)-N,N-diethyl-5,5-dimethyl-4-oxohexanamide
PubChem CID91568368
Molecular FormulaC17H31NO3
Molecular Weight297.44 g/mol
Exact Mass297.23
IUPAC Name3-(2,2-dimethylpropanoyl)-N,N-diethyl-5,5-dimethyl-4-oxohexanamide
SMILESCCN(CC)C(=O)CC(C(=O)C(C)(C)C)C(=O)C(C)(C)C
InChIInChI=1S/C17H31NO3/c1-9-18(10-2)13(19)11-12(14(20)16(3,4)5)15(21)17(6,7)8/h12H,9-11H2,1-8H3
InChIKeyPJGAOCQISHFNLK-UHFFFAOYSA-N
XLogP3.09
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(3R)-N,N-diethyl-3-hydroxybutanamide
CID 11542825
methyl 4-(diethylamino)-2-methyl-4-oxobutanoate
CID 66561990
N-ethyl-N-(2-hydroxy-2-methylpropyl)-3-methylbutanamide
CID 79387562
4-(diethylamino)-2-ethyl-4-oxobutanoic acid
CID 112515205
N-[2-(diethylamino)-2-oxoethyl]-N,2,2-trimethylpropanamide
CID 60707989
4-amino-3-[2,2-dimethylpropyl(methyl)amino]-N,N-diethylbutanamide
CID 66432910
(4R)-4-(diethylamino)-2,2-dimethylhexan-3-one
CID 59668998
2-(tert-butylamino)-N,N-diethylacetamide
CID 28586539
N-(3-amino-2,2-dimethylpropyl)-N-ethyl-3-methylbutanamide
CID 79668143
N',N'-diethyl-2-(methylamino)butanediamide
CID 12695982
N-ethyl-N-(3-hydroxypropyl)-3,4,4-trimethylpentanamide
CID 115771733
2-[2-(diethylamino)-2-oxoethyl]-6-methylheptanedioic acid
CID 87214370

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylpropanoyl)-N,N-diethyl-5,5-dimethyl-4-oxohexanamide?
The IUPAC name of 3-(2,2-dimethylpropanoyl)-N,N-diethyl-5,5-dimethyl-4-oxohexanamide (CID 91568368) is 3-(2,2-dimethylpropanoyl)-N,N-diethyl-5,5-dimethyl-4-oxohexanamide.
What is the SMILES notation for 3-(2,2-dimethylpropanoyl)-N,N-diethyl-5,5-dimethyl-4-oxohexanamide?
The canonical SMILES for 3-(2,2-dimethylpropanoyl)-N,N-diethyl-5,5-dimethyl-4-oxohexanamide is CCN(CC)C(=O)CC(C(=O)C(C)(C)C)C(=O)C(C)(C)C.
What is the InChIKey of 3-(2,2-dimethylpropanoyl)-N,N-diethyl-5,5-dimethyl-4-oxohexanamide?
The InChIKey is PJGAOCQISHFNLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO3/c1-9-18(10-2)13(19)11-12(14(20)16(3,4)5)15(21)17(6,7)8/h12H,9-11H2,1-8H3.
What are the key properties of 3-(2,2-dimethylpropanoyl)-N,N-diethyl-5,5-dimethyl-4-oxohexanamide?
3-(2,2-dimethylpropanoyl)-N,N-diethyl-5,5-dimethyl-4-oxohexanamide has a molecular weight of 297.44 g/mol, XLogP of 3.09, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylpropanoyl)-N,N-diethyl-5,5-dimethyl-4-oxohexanamide is sourced from PubChem (CID 91568368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).