1-benzoyl-N-(2-methoxyethyl)-2-methyl-1-azaspiro[4.5]dec-3-ene-2-carboxamide

C21H28N2O3 — CID 5459722

IUPAC1-benzoyl-N-(2-methoxyethyl)-2-methyl-1-azaspiro[4.5]dec-3-ene-2-carboxamide
SMILESCOCCNC(=O)C1(C)C=CC2(CCCCC2)N1C(=O)c1ccccc1
InChIInChI=1S/C21H28N2O3/c1-20(19(25)22-15-16-26-2)13-14-21(11-7-4-8-12-21)23(20)18(24)17-9-5-3-6-10-17/h3,5-6,9-10,13-14H,4,7-8,11-12,15-16H2,1-2H3,(H,22,25)
InChIKeyMEMMYZDKVHBYKY-UHFFFAOYSA-N
MW356.47 g/mol
LogP2.92
Rot. Bonds5

About 1-benzoyl-N-(2-methoxyethyl)-2-methyl-1-azaspiro[4.5]dec-3-ene-2-carboxamide

1-benzoyl-N-(2-methoxyethyl)-2-methyl-1-azaspiro[4.5]dec-3-ene-2-carboxamide (PubChem CID 5459722) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is 1-benzoyl-N-(2-methoxyethyl)-2-methyl-1-azaspiro[4.5]dec-3-ene-2-carboxamide.

Molecular Properties

Compound Name1-benzoyl-N-(2-methoxyethyl)-2-methyl-1-azaspiro[4.5]dec-3-ene-2-carboxamide
PubChem CID5459722
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC Name1-benzoyl-N-(2-methoxyethyl)-2-methyl-1-azaspiro[4.5]dec-3-ene-2-carboxamide
SMILESCOCCNC(=O)C1(C)C=CC2(CCCCC2)N1C(=O)c1ccccc1
InChIInChI=1S/C21H28N2O3/c1-20(19(25)22-15-16-26-2)13-14-21(11-7-4-8-12-21)23(20)18(24)17-9-5-3-6-10-17/h3,5-6,9-10,13-14H,4,7-8,11-12,15-16H2,1-2H3,(H,22,25)
InChIKeyMEMMYZDKVHBYKY-UHFFFAOYSA-N
XLogP2.92
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-benzoyl-N-(2-methoxyethyl)-2-methyl-1-azaspiro[4.5]dec-3-ene-2-carboxamide?
The IUPAC name of 1-benzoyl-N-(2-methoxyethyl)-2-methyl-1-azaspiro[4.5]dec-3-ene-2-carboxamide (CID 5459722) is 1-benzoyl-N-(2-methoxyethyl)-2-methyl-1-azaspiro[4.5]dec-3-ene-2-carboxamide.
What is the SMILES notation for 1-benzoyl-N-(2-methoxyethyl)-2-methyl-1-azaspiro[4.5]dec-3-ene-2-carboxamide?
The canonical SMILES for 1-benzoyl-N-(2-methoxyethyl)-2-methyl-1-azaspiro[4.5]dec-3-ene-2-carboxamide is COCCNC(=O)C1(C)C=CC2(CCCCC2)N1C(=O)c1ccccc1.
What is the InChIKey of 1-benzoyl-N-(2-methoxyethyl)-2-methyl-1-azaspiro[4.5]dec-3-ene-2-carboxamide?
The InChIKey is MEMMYZDKVHBYKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O3/c1-20(19(25)22-15-16-26-2)13-14-21(11-7-4-8-12-21)23(20)18(24)17-9-5-3-6-10-17/h3,5-6,9-10,13-14H,4,7-8,11-12,15-16H2,1-2H3,(H,22,25).
What are the key properties of 1-benzoyl-N-(2-methoxyethyl)-2-methyl-1-azaspiro[4.5]dec-3-ene-2-carboxamide?
1-benzoyl-N-(2-methoxyethyl)-2-methyl-1-azaspiro[4.5]dec-3-ene-2-carboxamide has a molecular weight of 356.47 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzoyl-N-(2-methoxyethyl)-2-methyl-1-azaspiro[4.5]dec-3-ene-2-carboxamide is sourced from PubChem (CID 5459722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).