2-[4-[(Z)-C-benzyl-N-[(4-methoxyphenyl)methoxy]carbonimidoyl]-2-methylphenoxy]-1-piperidin-1-ylethanone

C30H34N2O4 — CID 72945957

About 2-[4-[(Z)-C-benzyl-N-[(4-methoxyphenyl)methoxy]carbonimidoyl]-2-methylphenoxy]-1-piperidin-1-ylethanone

2-[4-[(Z)-C-benzyl-N-[(4-methoxyphenyl)methoxy]carbonimidoyl]-2-methylphenoxy]-1-piperidin-1-ylethanone (PubChem CID 72945957) has the molecular formula C30H34N2O4 and a molecular weight of 486.61 g/mol. Its IUPAC name is 2-[4-[(Z)-C-benzyl-N-[(4-methoxyphenyl)methoxy]carbonimidoyl]-2-methylphenoxy]-1-piperidin-1-ylethanone.

Molecular Properties

• Compound Name: 2-[4-[(Z)-C-benzyl-N-[(4-methoxyphenyl)methoxy]carbonimidoyl]-2-methylphenoxy]-1-piperidin-1-ylethanone
• PubChem CID: 72945957
• Molecular Formula: C30H34N2O4
• Molecular Weight: 486.61 g/mol
• Exact Mass: 486.25
• IUPAC Name: 2-[4-[(Z)-C-benzyl-N-[(4-methoxyphenyl)methoxy]carbonimidoyl]-2-methylphenoxy]-1-piperidin-1-ylethanone
• SMILES: COc1ccc(CO/N=C(/Cc2ccccc2)c2ccc(OCC(=O)N3CCCCC3)c(C)c2)cc1
• InChI: InChI=1S/C30H34N2O4/c1-23-19-26(13-16-29(23)35-22-30(33)32-17-7-4-8-18-32)28(20-24-9-5-3-6-10-24)31-36-21-25-11-14-27(34-2)15-12-25/h3,5-6,9-16,19H,4,7-8,17-18,20-22H2,1-2H3/b31-28-
• InChIKey: GERCOIGECUHUCS-PNOGMODKSA-N
• XLogP: 5.56
• TPSA: 60.36 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.61
LogP ≤ 5	5.56
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-[(Z)-C-benzyl-N-[(4-methoxyphenyl)methoxy]carbonimidoyl]-2-methylphenoxy]-1-piperidin-1-ylethanone?

The IUPAC name of 2-[4-[(Z)-C-benzyl-N-[(4-methoxyphenyl)methoxy]carbonimidoyl]-2-methylphenoxy]-1-piperidin-1-ylethanone (CID 72945957) is 2-[4-[(Z)-C-benzyl-N-[(4-methoxyphenyl)methoxy]carbonimidoyl]-2-methylphenoxy]-1-piperidin-1-ylethanone.

What is the SMILES notation for 2-[4-[(Z)-C-benzyl-N-[(4-methoxyphenyl)methoxy]carbonimidoyl]-2-methylphenoxy]-1-piperidin-1-ylethanone?

The canonical SMILES for 2-[4-[(Z)-C-benzyl-N-[(4-methoxyphenyl)methoxy]carbonimidoyl]-2-methylphenoxy]-1-piperidin-1-ylethanone is COc1ccc(CO/N=C(/Cc2ccccc2)c2ccc(OCC(=O)N3CCCCC3)c(C)c2)cc1.

What is the InChIKey of 2-[4-[(Z)-C-benzyl-N-[(4-methoxyphenyl)methoxy]carbonimidoyl]-2-methylphenoxy]-1-piperidin-1-ylethanone?

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

What are the key properties of 2-[4-[(Z)-C-benzyl-N-[(4-methoxyphenyl)methoxy]carbonimidoyl]-2-methylphenoxy]-1-piperidin-1-ylethanone?

2-[4-[(Z)-C-benzyl-N-[(4-methoxyphenyl)methoxy]carbonimidoyl]-2-methylphenoxy]-1-piperidin-1-ylethanone has a molecular weight of 486.61 g/mol, XLogP of 5.56, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(Z)-C-benzyl-N-[(4-methoxyphenyl)methoxy]carbonimidoyl]-2-methylphenoxy]-1-piperidin-1-ylethanone is sourced from PubChem (CID 72945957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).