2-[(5aS,9aR)-7,8-dimethyl-6,9-dihydro-5aH-dibenzofuran-9a-yl]-N,N-diethyl-2-oxoacetamide

C20H25NO3 — CID 25213396

IUPAC2-[(5aS,9aR)-7,8-dimethyl-6,9-dihydro-5aH-dibenzofuran-9a-yl]-N,N-diethyl-2-oxoacetamide
SMILESCCN(CC)C(=O)C(=O)[C@@]12CC(C)=C(C)C[C@@H]1Oc1ccccc12
InChIInChI=1S/C20H25NO3/c1-5-21(6-2)19(23)18(22)20-12-14(4)13(3)11-17(20)24-16-10-8-7-9-15(16)20/h7-10,17H,5-6,11-12H2,1-4H3/t17-,20+/m0/s1
InChIKeyLQLOKWQKGLZDQM-FXAWDEMLSA-N
MW327.42 g/mol
LogP3.25
Rot. Bonds4

About 2-[(5aS,9aR)-7,8-dimethyl-6,9-dihydro-5aH-dibenzofuran-9a-yl]-N,N-diethyl-2-oxoacetamide

2-[(5aS,9aR)-7,8-dimethyl-6,9-dihydro-5aH-dibenzofuran-9a-yl]-N,N-diethyl-2-oxoacetamide (PubChem CID 25213396) has the molecular formula C20H25NO3 and a molecular weight of 327.42 g/mol. Its IUPAC name is 2-[(5aS,9aR)-7,8-dimethyl-6,9-dihydro-5aH-dibenzofuran-9a-yl]-N,N-diethyl-2-oxoacetamide.

Molecular Properties

Compound Name2-[(5aS,9aR)-7,8-dimethyl-6,9-dihydro-5aH-dibenzofuran-9a-yl]-N,N-diethyl-2-oxoacetamide
PubChem CID25213396
Molecular FormulaC20H25NO3
Molecular Weight327.42 g/mol
Exact Mass327.18
IUPAC Name2-[(5aS,9aR)-7,8-dimethyl-6,9-dihydro-5aH-dibenzofuran-9a-yl]-N,N-diethyl-2-oxoacetamide
SMILESCCN(CC)C(=O)C(=O)[C@@]12CC(C)=C(C)C[C@@H]1Oc1ccccc12
InChIInChI=1S/C20H25NO3/c1-5-21(6-2)19(23)18(22)20-12-14(4)13(3)11-17(20)24-16-10-8-7-9-15(16)20/h7-10,17H,5-6,11-12H2,1-4H3/t17-,20+/m0/s1
InChIKeyLQLOKWQKGLZDQM-FXAWDEMLSA-N
XLogP3.25
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(5aS,9aR)-7,8-dimethyl-6,9-dihydro-5aH-dibenzofuran-9a-yl]-N,N-diethyl-2-oxoacetamide?
The IUPAC name of 2-[(5aS,9aR)-7,8-dimethyl-6,9-dihydro-5aH-dibenzofuran-9a-yl]-N,N-diethyl-2-oxoacetamide (CID 25213396) is 2-[(5aS,9aR)-7,8-dimethyl-6,9-dihydro-5aH-dibenzofuran-9a-yl]-N,N-diethyl-2-oxoacetamide.
What is the SMILES notation for 2-[(5aS,9aR)-7,8-dimethyl-6,9-dihydro-5aH-dibenzofuran-9a-yl]-N,N-diethyl-2-oxoacetamide?
The canonical SMILES for 2-[(5aS,9aR)-7,8-dimethyl-6,9-dihydro-5aH-dibenzofuran-9a-yl]-N,N-diethyl-2-oxoacetamide is CCN(CC)C(=O)C(=O)[C@@]12CC(C)=C(C)C[C@@H]1Oc1ccccc12.
What is the InChIKey of 2-[(5aS,9aR)-7,8-dimethyl-6,9-dihydro-5aH-dibenzofuran-9a-yl]-N,N-diethyl-2-oxoacetamide?
The InChIKey is LQLOKWQKGLZDQM-FXAWDEMLSA-N. The full InChI is InChI=1S/C20H25NO3/c1-5-21(6-2)19(23)18(22)20-12-14(4)13(3)11-17(20)24-16-10-8-7-9-15(16)20/h7-10,17H,5-6,11-12H2,1-4H3/t17-,20+/m0/s1.
What are the key properties of 2-[(5aS,9aR)-7,8-dimethyl-6,9-dihydro-5aH-dibenzofuran-9a-yl]-N,N-diethyl-2-oxoacetamide?
2-[(5aS,9aR)-7,8-dimethyl-6,9-dihydro-5aH-dibenzofuran-9a-yl]-N,N-diethyl-2-oxoacetamide has a molecular weight of 327.42 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5aS,9aR)-7,8-dimethyl-6,9-dihydro-5aH-dibenzofuran-9a-yl]-N,N-diethyl-2-oxoacetamide is sourced from PubChem (CID 25213396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).