N,N-diethyl-3,3-dimethyl-6-oxocyclohexene-1-carboxamide

C13H21NO2 — CID 10900235

IUPACN,N-diethyl-3,3-dimethyl-6-oxocyclohexene-1-carboxamide
SMILESCCN(CC)C(=O)C1=CC(C)(C)CCC1=O
InChIInChI=1S/C13H21NO2/c1-5-14(6-2)12(16)10-9-13(3,4)8-7-11(10)15/h9H,5-8H2,1-4H3
InChIKeyJQYCGGUWMPVRCF-UHFFFAOYSA-N
MW223.32 g/mol
LogP2.17
Rot. Bonds3

About N,N-diethyl-3,3-dimethyl-6-oxocyclohexene-1-carboxamide

N,N-diethyl-3,3-dimethyl-6-oxocyclohexene-1-carboxamide (PubChem CID 10900235) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is N,N-diethyl-3,3-dimethyl-6-oxocyclohexene-1-carboxamide.

Molecular Properties

Compound NameN,N-diethyl-3,3-dimethyl-6-oxocyclohexene-1-carboxamide
PubChem CID10900235
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC NameN,N-diethyl-3,3-dimethyl-6-oxocyclohexene-1-carboxamide
SMILESCCN(CC)C(=O)C1=CC(C)(C)CCC1=O
InChIInChI=1S/C13H21NO2/c1-5-14(6-2)12(16)10-9-13(3,4)8-7-11(10)15/h9H,5-8H2,1-4H3
InChIKeyJQYCGGUWMPVRCF-UHFFFAOYSA-N
XLogP2.17
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

N,N-Diethyl-2-oxo-4,6,6-trimethyl-3-cyclohexene-1-carboxamide
CID 4385765
4-Prop-2-enyl-2-(pyrrolidine-1-carbonyl)cyclohex-2-en-1-one
CID 86010840
3-ethylhexahydro-1-methyl-3-(3-oxo-1-cyclohexen-1-yl)-2H-azepin-2-one
CID 11970585
(3E)-3-ethylidene-N-methyl-2-oxo-1-pent-2-ynyl-N-prop-2-enylcyclopentane-1-carboxamide
CID 135037624
N-[(3,5-ditert-butyl-1-methyl-4-oxocyclohexa-2,5-dien-1-yl)methyl]-N-methylacetamide
CID 146162511
N,N-diethyl-5-oxocyclopentene-1-carboxamide
CID 15548449
6-oxo-N,N-di(propan-2-yl)cyclohexene-1-carboxamide
CID 15548452
2-(Piperidine-1-carbonyl)cyclohex-2-en-1-one
CID 15548453
N,3,3-trimethyl-5-oxo-N-prop-2-enylcyclopentene-1-carboxamide
CID 15548462
N-tert-butyl-3,3-dimethyl-5-oxo-N-prop-2-enylcyclopentene-1-carboxamide
CID 15548463
N,3,3-trimethyl-5-oxo-N-pent-4-enylcyclopentene-1-carboxamide
CID 101055440
N-tert-butyl-N,3,3-trimethyl-5-oxocyclopentene-1-carboxamide
CID 101055450

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3,3-dimethyl-6-oxocyclohexene-1-carboxamide?
The IUPAC name of N,N-diethyl-3,3-dimethyl-6-oxocyclohexene-1-carboxamide (CID 10900235) is N,N-diethyl-3,3-dimethyl-6-oxocyclohexene-1-carboxamide.
What is the SMILES notation for N,N-diethyl-3,3-dimethyl-6-oxocyclohexene-1-carboxamide?
The canonical SMILES for N,N-diethyl-3,3-dimethyl-6-oxocyclohexene-1-carboxamide is CCN(CC)C(=O)C1=CC(C)(C)CCC1=O.
What is the InChIKey of N,N-diethyl-3,3-dimethyl-6-oxocyclohexene-1-carboxamide?
The InChIKey is JQYCGGUWMPVRCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2/c1-5-14(6-2)12(16)10-9-13(3,4)8-7-11(10)15/h9H,5-8H2,1-4H3.
What are the key properties of N,N-diethyl-3,3-dimethyl-6-oxocyclohexene-1-carboxamide?
N,N-diethyl-3,3-dimethyl-6-oxocyclohexene-1-carboxamide has a molecular weight of 223.32 g/mol, XLogP of 2.17, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3,3-dimethyl-6-oxocyclohexene-1-carboxamide is sourced from PubChem (CID 10900235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).