N-[3-[3-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]-1,3-dimethylcyclobutyl]-2-(4-methyl-2-methyliminopent-3-enoxy)acetamide

C24H31ClN4O4 — CID 154979353

About N-[3-[3-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]-1,3-dimethylcyclobutyl]-2-(4-methyl-2-methyliminopent-3-enoxy)acetamide

N-[3-[3-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]-1,3-dimethylcyclobutyl]-2-(4-methyl-2-methyliminopent-3-enoxy)acetamide (PubChem CID 154979353) has the molecular formula C24H31ClN4O4 and a molecular weight of 474.99 g/mol. Its IUPAC name is N-[3-[3-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]-1,3-dimethylcyclobutyl]-2-(4-methyl-2-methyliminopent-3-enoxy)acetamide.

Molecular Properties

• Compound Name: N-[3-[3-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]-1,3-dimethylcyclobutyl]-2-(4-methyl-2-methyliminopent-3-enoxy)acetamide
• PubChem CID: 154979353
• Molecular Formula: C24H31ClN4O4
• Molecular Weight: 474.99 g/mol
• Exact Mass: 474.20
• IUPAC Name: N-[3-[3-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]-1,3-dimethylcyclobutyl]-2-(4-methyl-2-methyliminopent-3-enoxy)acetamide
• SMILES: C/N=C(\C=C(C)C)COCC(=O)NC1(C)CC(C)(c2nc(COc3ccc(Cl)cc3)no2)C1
• InChI: InChI=1S/C24H31ClN4O4/c1-16(2)10-18(26-5)11-31-13-21(30)28-24(4)14-23(3,15-24)22-27-20(29-33-22)12-32-19-8-6-17(25)7-9-19/h6-10H,11-15H2,1-5H3,(H,28,30)/b26-18+
• InChIKey: CMXXURLMOHOERU-NLRVBDNBSA-N
• XLogP: 4.28
• TPSA: 98.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.99
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]-1,3-dimethylcyclobutyl]-2-(4-methyl-2-methyliminopent-3-enoxy)acetamide?

The IUPAC name of N-[3-[3-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]-1,3-dimethylcyclobutyl]-2-(4-methyl-2-methyliminopent-3-enoxy)acetamide (CID 154979353) is N-[3-[3-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]-1,3-dimethylcyclobutyl]-2-(4-methyl-2-methyliminopent-3-enoxy)acetamide.

What is the SMILES notation for N-[3-[3-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]-1,3-dimethylcyclobutyl]-2-(4-methyl-2-methyliminopent-3-enoxy)acetamide?

The canonical SMILES for N-[3-[3-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]-1,3-dimethylcyclobutyl]-2-(4-methyl-2-methyliminopent-3-enoxy)acetamide is C/N=C(\C=C(C)C)COCC(=O)NC1(C)CC(C)(c2nc(COc3ccc(Cl)cc3)no2)C1.

What is the InChIKey of N-[3-[3-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]-1,3-dimethylcyclobutyl]-2-(4-methyl-2-methyliminopent-3-enoxy)acetamide?

The InChIKey is CMXXURLMOHOERU-NLRVBDNBSA-N. The full InChI is InChI=1S/C24H31ClN4O4/c1-16(2)10-18(26-5)11-31-13-21(30)28-24(4)14-23(3,15-24)22-27-20(29-33-22)12-32-19-8-6-17(25)7-9-19/h6-10H,11-15H2,1-5H3,(H,28,30)/b26-18+.

What are the key properties of N-[3-[3-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]-1,3-dimethylcyclobutyl]-2-(4-methyl-2-methyliminopent-3-enoxy)acetamide?

N-[3-[3-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]-1,3-dimethylcyclobutyl]-2-(4-methyl-2-methyliminopent-3-enoxy)acetamide has a molecular weight of 474.99 g/mol, XLogP of 4.28, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]-1,3-dimethylcyclobutyl]-2-(4-methyl-2-methyliminopent-3-enoxy)acetamide is sourced from PubChem (CID 154979353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).