diethyl (Z)-2-[(Z)-[amino-[1-benzoyl-4-(2-hydroxyethoxy)piperidin-4-yl]methylidene]amino]oxybut-2-enedioate

C23H31N3O8 — CID 59022462

About diethyl (Z)-2-[(Z)-[amino-[1-benzoyl-4-(2-hydroxyethoxy)piperidin-4-yl]methylidene]amino]oxybut-2-enedioate

diethyl (Z)-2-[(Z)-[amino-[1-benzoyl-4-(2-hydroxyethoxy)piperidin-4-yl]methylidene]amino]oxybut-2-enedioate (PubChem CID 59022462) has the molecular formula C23H31N3O8 and a molecular weight of 477.51 g/mol. Its IUPAC name is diethyl (Z)-2-[(Z)-[amino-[1-benzoyl-4-(2-hydroxyethoxy)piperidin-4-yl]methylidene]amino]oxybut-2-enedioate.

Molecular Properties

• Compound Name: diethyl (Z)-2-[(Z)-[amino-[1-benzoyl-4-(2-hydroxyethoxy)piperidin-4-yl]methylidene]amino]oxybut-2-enedioate
• PubChem CID: 59022462
• Molecular Formula: C23H31N3O8
• Molecular Weight: 477.51 g/mol
• Exact Mass: 477.21
• IUPAC Name: diethyl (Z)-2-[(Z)-[amino-[1-benzoyl-4-(2-hydroxyethoxy)piperidin-4-yl]methylidene]amino]oxybut-2-enedioate
• SMILES: CCOC(=O)/C=C(\O/N=C(\N)C1(OCCO)CCN(C(=O)c2ccccc2)CC1)C(=O)OCC
• InChI: InChI=1S/C23H31N3O8/c1-3-31-19(28)16-18(21(30)32-4-2)34-25-22(24)23(33-15-14-27)10-12-26(13-11-23)20(29)17-8-6-5-7-9-17/h5-9,16,27H,3-4,10-15H2,1-2H3,(H2,24,25)/b18-16-
• InChIKey: OECBODYXYBSOEC-VLGSPTGOSA-N
• XLogP: 0.97
• TPSA: 149.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.51
LogP ≤ 5	0.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of diethyl (Z)-2-[(Z)-[amino-[1-benzoyl-4-(2-hydroxyethoxy)piperidin-4-yl]methylidene]amino]oxybut-2-enedioate?

The IUPAC name of diethyl (Z)-2-[(Z)-[amino-[1-benzoyl-4-(2-hydroxyethoxy)piperidin-4-yl]methylidene]amino]oxybut-2-enedioate (CID 59022462) is diethyl (Z)-2-[(Z)-[amino-[1-benzoyl-4-(2-hydroxyethoxy)piperidin-4-yl]methylidene]amino]oxybut-2-enedioate.

What is the SMILES notation for diethyl (Z)-2-[(Z)-[amino-[1-benzoyl-4-(2-hydroxyethoxy)piperidin-4-yl]methylidene]amino]oxybut-2-enedioate?

The canonical SMILES for diethyl (Z)-2-[(Z)-[amino-[1-benzoyl-4-(2-hydroxyethoxy)piperidin-4-yl]methylidene]amino]oxybut-2-enedioate is CCOC(=O)/C=C(\O/N=C(\N)C1(OCCO)CCN(C(=O)c2ccccc2)CC1)C(=O)OCC.

What is the InChIKey of diethyl (Z)-2-[(Z)-[amino-[1-benzoyl-4-(2-hydroxyethoxy)piperidin-4-yl]methylidene]amino]oxybut-2-enedioate?

The InChIKey is OECBODYXYBSOEC-VLGSPTGOSA-N. The full InChI is InChI=1S/C23H31N3O8/c1-3-31-19(28)16-18(21(30)32-4-2)34-25-22(24)23(33-15-14-27)10-12-26(13-11-23)20(29)17-8-6-5-7-9-17/h5-9,16,27H,3-4,10-15H2,1-2H3,(H2,24,25)/b18-16-.

What are the key properties of diethyl (Z)-2-[(Z)-[amino-[1-benzoyl-4-(2-hydroxyethoxy)piperidin-4-yl]methylidene]amino]oxybut-2-enedioate?

diethyl (Z)-2-[(Z)-[amino-[1-benzoyl-4-(2-hydroxyethoxy)piperidin-4-yl]methylidene]amino]oxybut-2-enedioate has a molecular weight of 477.51 g/mol, XLogP of 0.97, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl (Z)-2-[(Z)-[amino-[1-benzoyl-4-(2-hydroxyethoxy)piperidin-4-yl]methylidene]amino]oxybut-2-enedioate is sourced from PubChem (CID 59022462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).