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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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).