4-(2-amino-2-oxoethoxy)-3,5-dimethoxy-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptyl]benzamide

C21H28N4O6 — CID 55672305

About 4-(2-amino-2-oxoethoxy)-3,5-dimethoxy-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptyl]benzamide

4-(2-amino-2-oxoethoxy)-3,5-dimethoxy-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptyl]benzamide (PubChem CID 55672305) has the molecular formula C21H28N4O6 and a molecular weight of 432.48 g/mol. Its IUPAC name is 4-(2-amino-2-oxoethoxy)-3,5-dimethoxy-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptyl]benzamide.

Molecular Properties

• Compound Name: 4-(2-amino-2-oxoethoxy)-3,5-dimethoxy-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptyl]benzamide
• PubChem CID: 55672305
• Molecular Formula: C21H28N4O6
• Molecular Weight: 432.48 g/mol
• Exact Mass: 432.20
• IUPAC Name: 4-(2-amino-2-oxoethoxy)-3,5-dimethoxy-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptyl]benzamide
• SMILES: COc1cc(C(=O)NC2(c3noc(C)n3)CCCCCC2)cc(OC)c1OCC(N)=O
• InChI: InChI=1S/C21H28N4O6/c1-13-23-20(25-31-13)21(8-6-4-5-7-9-21)24-19(27)14-10-15(28-2)18(16(11-14)29-3)30-12-17(22)26/h10-11H,4-9,12H2,1-3H3,(H2,22,26)(H,24,27)
• InChIKey: HMESYLOWHJTTLF-UHFFFAOYSA-N
• XLogP: 2.24
• TPSA: 138.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.48
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-2-oxoethoxy)-3,5-dimethoxy-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptyl]benzamide?

The IUPAC name of 4-(2-amino-2-oxoethoxy)-3,5-dimethoxy-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptyl]benzamide (CID 55672305) is 4-(2-amino-2-oxoethoxy)-3,5-dimethoxy-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptyl]benzamide.

What is the SMILES notation for 4-(2-amino-2-oxoethoxy)-3,5-dimethoxy-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptyl]benzamide?

The canonical SMILES for 4-(2-amino-2-oxoethoxy)-3,5-dimethoxy-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptyl]benzamide is COc1cc(C(=O)NC2(c3noc(C)n3)CCCCCC2)cc(OC)c1OCC(N)=O.

What is the InChIKey of 4-(2-amino-2-oxoethoxy)-3,5-dimethoxy-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptyl]benzamide?

The InChIKey is HMESYLOWHJTTLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O6/c1-13-23-20(25-31-13)21(8-6-4-5-7-9-21)24-19(27)14-10-15(28-2)18(16(11-14)29-3)30-12-17(22)26/h10-11H,4-9,12H2,1-3H3,(H2,22,26)(H,24,27).

What are the key properties of 4-(2-amino-2-oxoethoxy)-3,5-dimethoxy-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptyl]benzamide?

4-(2-amino-2-oxoethoxy)-3,5-dimethoxy-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptyl]benzamide has a molecular weight of 432.48 g/mol, XLogP of 2.24, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-amino-2-oxoethoxy)-3,5-dimethoxy-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptyl]benzamide is sourced from PubChem (CID 55672305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).