[(E)-[amino-[4-[4-(4-butanoylperoxypiperidin-1-yl)-3-methyl-4-oxobutanoyl]phenyl]methylidene]carbamoyl]oxymethyl benzoate

C30H35N3O9 — CID 19691795

About [(E)-[amino-[4-[4-(4-butanoylperoxypiperidin-1-yl)-3-methyl-4-oxobutanoyl]phenyl]methylidene]carbamoyl]oxymethyl benzoate

[(E)-[amino-[4-[4-(4-butanoylperoxypiperidin-1-yl)-3-methyl-4-oxobutanoyl]phenyl]methylidene]carbamoyl]oxymethyl benzoate (PubChem CID 19691795) has the molecular formula C30H35N3O9 and a molecular weight of 581.62 g/mol. Its IUPAC name is [(E)-[amino-[4-[4-(4-butanoylperoxypiperidin-1-yl)-3-methyl-4-oxobutanoyl]phenyl]methylidene]carbamoyl]oxymethyl benzoate.

Molecular Properties

• Compound Name: [(E)-[amino-[4-[4-(4-butanoylperoxypiperidin-1-yl)-3-methyl-4-oxobutanoyl]phenyl]methylidene]carbamoyl]oxymethyl benzoate
• PubChem CID: 19691795
• Molecular Formula: C30H35N3O9
• Molecular Weight: 581.62 g/mol
• Exact Mass: 581.24
• IUPAC Name: [(E)-[amino-[4-[4-(4-butanoylperoxypiperidin-1-yl)-3-methyl-4-oxobutanoyl]phenyl]methylidene]carbamoyl]oxymethyl benzoate
• SMILES: CCCC(=O)OOC1CCN(C(=O)C(C)CC(=O)c2ccc(/C(N)=N\C(=O)OCOC(=O)c3ccccc3)cc2)CC1
• InChI: InChI=1S/C30H35N3O9/c1-3-7-26(35)42-41-24-14-16-33(17-15-24)28(36)20(2)18-25(34)21-10-12-22(13-11-21)27(31)32-30(38)40-19-39-29(37)23-8-5-4-6-9-23/h4-6,8-13,20,24H,3,7,14-19H2,1-2H3,(H2,31,32,38)
• InChIKey: JKYLIKPWKADUEP-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 163.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.62
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(E)-[amino-[4-[4-(4-butanoylperoxypiperidin-1-yl)-3-methyl-4-oxobutanoyl]phenyl]methylidene]carbamoyl]oxymethyl benzoate?

The IUPAC name of [(E)-[amino-[4-[4-(4-butanoylperoxypiperidin-1-yl)-3-methyl-4-oxobutanoyl]phenyl]methylidene]carbamoyl]oxymethyl benzoate (CID 19691795) is [(E)-[amino-[4-[4-(4-butanoylperoxypiperidin-1-yl)-3-methyl-4-oxobutanoyl]phenyl]methylidene]carbamoyl]oxymethyl benzoate.

What is the SMILES notation for [(E)-[amino-[4-[4-(4-butanoylperoxypiperidin-1-yl)-3-methyl-4-oxobutanoyl]phenyl]methylidene]carbamoyl]oxymethyl benzoate?

The canonical SMILES for [(E)-[amino-[4-[4-(4-butanoylperoxypiperidin-1-yl)-3-methyl-4-oxobutanoyl]phenyl]methylidene]carbamoyl]oxymethyl benzoate is CCCC(=O)OOC1CCN(C(=O)C(C)CC(=O)c2ccc(/C(N)=N\C(=O)OCOC(=O)c3ccccc3)cc2)CC1.

What is the InChIKey of [(E)-[amino-[4-[4-(4-butanoylperoxypiperidin-1-yl)-3-methyl-4-oxobutanoyl]phenyl]methylidene]carbamoyl]oxymethyl benzoate?

The InChIKey is JKYLIKPWKADUEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O9/c1-3-7-26(35)42-41-24-14-16-33(17-15-24)28(36)20(2)18-25(34)21-10-12-22(13-11-21)27(31)32-30(38)40-19-39-29(37)23-8-5-4-6-9-23/h4-6,8-13,20,24H,3,7,14-19H2,1-2H3,(H2,31,32,38).

What are the key properties of [(E)-[amino-[4-[4-(4-butanoylperoxypiperidin-1-yl)-3-methyl-4-oxobutanoyl]phenyl]methylidene]carbamoyl]oxymethyl benzoate?

[(E)-[amino-[4-[4-(4-butanoylperoxypiperidin-1-yl)-3-methyl-4-oxobutanoyl]phenyl]methylidene]carbamoyl]oxymethyl benzoate has a molecular weight of 581.62 g/mol, XLogP of 3.82, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-[amino-[4-[4-(4-butanoylperoxypiperidin-1-yl)-3-methyl-4-oxobutanoyl]phenyl]methylidene]carbamoyl]oxymethyl benzoate is sourced from PubChem (CID 19691795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).