N-ethyl-7,7-dimethyl-N-naphthalen-1-yl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide

C22H23NO3 — CID 18834450

IUPACN-ethyl-7,7-dimethyl-N-naphthalen-1-yl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide
SMILESCCN(C(=O)C12CCC(C(=O)C1=O)C2(C)C)c1cccc2ccccc12
InChIInChI=1S/C22H23NO3/c1-4-23(17-11-7-9-14-8-5-6-10-15(14)17)20(26)22-13-12-16(21(22,2)3)18(24)19(22)25/h5-11,16H,4,12-13H2,1-3H3
InChIKeyIZTCXEXGCNAMGQ-UHFFFAOYSA-N
MW349.43 g/mol
LogP3.77
Rot. Bonds3

About N-ethyl-7,7-dimethyl-N-naphthalen-1-yl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide

N-ethyl-7,7-dimethyl-N-naphthalen-1-yl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide (PubChem CID 18834450) has the molecular formula C22H23NO3 and a molecular weight of 349.43 g/mol. Its IUPAC name is N-ethyl-7,7-dimethyl-N-naphthalen-1-yl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide.

Molecular Properties

Compound NameN-ethyl-7,7-dimethyl-N-naphthalen-1-yl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide
PubChem CID18834450
Molecular FormulaC22H23NO3
Molecular Weight349.43 g/mol
Exact Mass349.17
IUPAC NameN-ethyl-7,7-dimethyl-N-naphthalen-1-yl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide
SMILESCCN(C(=O)C12CCC(C(=O)C1=O)C2(C)C)c1cccc2ccccc12
InChIInChI=1S/C22H23NO3/c1-4-23(17-11-7-9-14-8-5-6-10-15(14)17)20(26)22-13-12-16(21(22,2)3)18(24)19(22)25/h5-11,16H,4,12-13H2,1-3H3
InChIKeyIZTCXEXGCNAMGQ-UHFFFAOYSA-N
XLogP3.77
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1,7,7-Trimethyl-4-[(2-methyl-2,3-dihydroindol-1-yl)-oxomethyl]-2-bicyclo[2.2.1]heptanone
CID 2898262
1,7,7-Trimethyl-4-(1,2,3,4-tetrahydroquinolylcarbonyl)bicyclo[2.2.1]heptan-2-o ne
CID 2898093
4-(2,3-dihydro-1H-indol-1-ylcarbonyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 2946417
Bicyclo[2.2.1]heptan-2-one, 4-(6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)-1,7,7-trimethyl-
CID 2973963
(1R,4S)-1-(6-fluoro-2-methyl-1,2,3,4-tetrahydroquinoline-1-carbonyl)-4,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione
CID 4861627
4,7,7-trimethyl-3-oxo-N,N-diphenylbicyclo[2.2.1]heptane-1-carboxamide
CID 2949932
N-(2,5-dimethylphenyl)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide
CID 2950714
N-(2,3-dimethylphenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 2978235
(1S,4S)-N-ethyl-4,7,7-trimethyl-3-oxo-N-phenylbicyclo[2.2.1]heptane-1-carboxamide
CID 2981688
1,8,8-Trimethyl-3-(naphthalen-1-yl)-3-azabicyclo[3.2.1]octane-2,4-dione
CID 3133170
1,7,7-Trimethyl-3-[(naphthalen-1-yl)amino]bicyclo[2.2.1]heptan-2-one
CID 71382696
(3R)-1-benzyl-3-[(1S)-3-oxocyclopentyl]-3-phenylindol-2-one
CID 139259084

Frequently Asked Questions

What is the IUPAC name of N-ethyl-7,7-dimethyl-N-naphthalen-1-yl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide?
The IUPAC name of N-ethyl-7,7-dimethyl-N-naphthalen-1-yl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide (CID 18834450) is N-ethyl-7,7-dimethyl-N-naphthalen-1-yl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide.
What is the SMILES notation for N-ethyl-7,7-dimethyl-N-naphthalen-1-yl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide?
The canonical SMILES for N-ethyl-7,7-dimethyl-N-naphthalen-1-yl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide is CCN(C(=O)C12CCC(C(=O)C1=O)C2(C)C)c1cccc2ccccc12.
What is the InChIKey of N-ethyl-7,7-dimethyl-N-naphthalen-1-yl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide?
The InChIKey is IZTCXEXGCNAMGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO3/c1-4-23(17-11-7-9-14-8-5-6-10-15(14)17)20(26)22-13-12-16(21(22,2)3)18(24)19(22)25/h5-11,16H,4,12-13H2,1-3H3.
What are the key properties of N-ethyl-7,7-dimethyl-N-naphthalen-1-yl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide?
N-ethyl-7,7-dimethyl-N-naphthalen-1-yl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide has a molecular weight of 349.43 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-7,7-dimethyl-N-naphthalen-1-yl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide is sourced from PubChem (CID 18834450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).