2-[4-[(E)-C-benzyl-N-[(4-ethoxyphenyl)methoxy]carbonimidoyl]phenoxy]-1-piperidin-1-ylethanone

C30H34N2O4 — CID 90021375

About 2-[4-[(E)-C-benzyl-N-[(4-ethoxyphenyl)methoxy]carbonimidoyl]phenoxy]-1-piperidin-1-ylethanone

2-[4-[(E)-C-benzyl-N-[(4-ethoxyphenyl)methoxy]carbonimidoyl]phenoxy]-1-piperidin-1-ylethanone (PubChem CID 90021375) has the molecular formula C30H34N2O4 and a molecular weight of 486.61 g/mol. Its IUPAC name is 2-[4-[(E)-C-benzyl-N-[(4-ethoxyphenyl)methoxy]carbonimidoyl]phenoxy]-1-piperidin-1-ylethanone.

Molecular Properties

• Compound Name: 2-[4-[(E)-C-benzyl-N-[(4-ethoxyphenyl)methoxy]carbonimidoyl]phenoxy]-1-piperidin-1-ylethanone
• PubChem CID: 90021375
• Molecular Formula: C30H34N2O4
• Molecular Weight: 486.61 g/mol
• Exact Mass: 486.25
• IUPAC Name: 2-[4-[(E)-C-benzyl-N-[(4-ethoxyphenyl)methoxy]carbonimidoyl]phenoxy]-1-piperidin-1-ylethanone
• SMILES: CCOc1ccc(CO/N=C(\Cc2ccccc2)c2ccc(OCC(=O)N3CCCCC3)cc2)cc1
• InChI: InChI=1S/C30H34N2O4/c1-2-34-27-15-11-25(12-16-27)22-36-31-29(21-24-9-5-3-6-10-24)26-13-17-28(18-14-26)35-23-30(33)32-19-7-4-8-20-32/h3,5-6,9-18H,2,4,7-8,19-23H2,1H3/b31-29+
• InChIKey: ZGQVXAJWDYSPRN-OWWNRXNESA-N
• XLogP: 5.64
• TPSA: 60.36 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.61
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-C-benzyl-N-[(4-ethoxyphenyl)methoxy]carbonimidoyl]phenoxy]-1-piperidin-1-ylethanone?

The IUPAC name of 2-[4-[(E)-C-benzyl-N-[(4-ethoxyphenyl)methoxy]carbonimidoyl]phenoxy]-1-piperidin-1-ylethanone (CID 90021375) is 2-[4-[(E)-C-benzyl-N-[(4-ethoxyphenyl)methoxy]carbonimidoyl]phenoxy]-1-piperidin-1-ylethanone.

What is the SMILES notation for 2-[4-[(E)-C-benzyl-N-[(4-ethoxyphenyl)methoxy]carbonimidoyl]phenoxy]-1-piperidin-1-ylethanone?

The canonical SMILES for 2-[4-[(E)-C-benzyl-N-[(4-ethoxyphenyl)methoxy]carbonimidoyl]phenoxy]-1-piperidin-1-ylethanone is CCOc1ccc(CO/N=C(\Cc2ccccc2)c2ccc(OCC(=O)N3CCCCC3)cc2)cc1.

What is the InChIKey of 2-[4-[(E)-C-benzyl-N-[(4-ethoxyphenyl)methoxy]carbonimidoyl]phenoxy]-1-piperidin-1-ylethanone?

The InChIKey is ZGQVXAJWDYSPRN-OWWNRXNESA-N. The full InChI is InChI=1S/C30H34N2O4/c1-2-34-27-15-11-25(12-16-27)22-36-31-29(21-24-9-5-3-6-10-24)26-13-17-28(18-14-26)35-23-30(33)32-19-7-4-8-20-32/h3,5-6,9-18H,2,4,7-8,19-23H2,1H3/b31-29+.

What are the key properties of 2-[4-[(E)-C-benzyl-N-[(4-ethoxyphenyl)methoxy]carbonimidoyl]phenoxy]-1-piperidin-1-ylethanone?

2-[4-[(E)-C-benzyl-N-[(4-ethoxyphenyl)methoxy]carbonimidoyl]phenoxy]-1-piperidin-1-ylethanone has a molecular weight of 486.61 g/mol, XLogP of 5.64, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(E)-C-benzyl-N-[(4-ethoxyphenyl)methoxy]carbonimidoyl]phenoxy]-1-piperidin-1-ylethanone is sourced from PubChem (CID 90021375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).