N-(2-methylbutyl)-4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]benzamide

C21H27NO3 — CID 23392532

About N-(2-methylbutyl)-4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]benzamide

N-(2-methylbutyl)-4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]benzamide (PubChem CID 23392532) has the molecular formula C21H27NO3 and a molecular weight of 341.45 g/mol. Its IUPAC name is N-(2-methylbutyl)-4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]benzamide.

Molecular Properties

• Compound Name: N-(2-methylbutyl)-4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]benzamide
• PubChem CID: 23392532
• Molecular Formula: C21H27NO3
• Molecular Weight: 341.45 g/mol
• Exact Mass: 341.20
• IUPAC Name: N-(2-methylbutyl)-4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]benzamide
• SMILES: C=C1CC2COC(=O)C2(Cc2ccc(C(=O)NCC(C)CC)cc2)C1
• InChI: InChI=1S/C21H27NO3/c1-4-14(2)12-22-19(23)17-7-5-16(6-8-17)11-21-10-15(3)9-18(21)13-25-20(21)24/h5-8,14,18H,3-4,9-13H2,1-2H3,(H,22,23)
• InChIKey: NHXIHQHYAQUHAD-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 55.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	341.45
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-methylbutyl)-4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]benzamide?

The IUPAC name of N-(2-methylbutyl)-4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]benzamide (CID 23392532) is N-(2-methylbutyl)-4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]benzamide.

What is the SMILES notation for N-(2-methylbutyl)-4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]benzamide?

The canonical SMILES for N-(2-methylbutyl)-4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]benzamide is C=C1CC2COC(=O)C2(Cc2ccc(C(=O)NCC(C)CC)cc2)C1.

What is the InChIKey of N-(2-methylbutyl)-4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]benzamide?

The InChIKey is NHXIHQHYAQUHAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO3/c1-4-14(2)12-22-19(23)17-7-5-16(6-8-17)11-21-10-15(3)9-18(21)13-25-20(21)24/h5-8,14,18H,3-4,9-13H2,1-2H3,(H,22,23).

What are the key properties of N-(2-methylbutyl)-4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]benzamide?

N-(2-methylbutyl)-4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]benzamide has a molecular weight of 341.45 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-methylbutyl)-4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]benzamide is sourced from PubChem (CID 23392532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).