4-[(E)-2-[[(1-ethylpiperidin-4-yl)amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]-N-(oxan-2-yloxy)benzamide

C33H41N3O4 — CID 87225916

About 4-[(E)-2-[[(1-ethylpiperidin-4-yl)amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]-N-(oxan-2-yloxy)benzamide

4-[(E)-2-[[(1-ethylpiperidin-4-yl)amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]-N-(oxan-2-yloxy)benzamide (PubChem CID 87225916) has the molecular formula C33H41N3O4 and a molecular weight of 543.71 g/mol. Its IUPAC name is 4-[(E)-2-[[(1-ethylpiperidin-4-yl)amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]-N-(oxan-2-yloxy)benzamide.

Molecular Properties

• Compound Name: 4-[(E)-2-[[(1-ethylpiperidin-4-yl)amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]-N-(oxan-2-yloxy)benzamide
• PubChem CID: 87225916
• Molecular Formula: C33H41N3O4
• Molecular Weight: 543.71 g/mol
• Exact Mass: 543.31
• IUPAC Name: 4-[(E)-2-[[(1-ethylpiperidin-4-yl)amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]-N-(oxan-2-yloxy)benzamide
• SMILES: CCN1CCC(NC/C(=C\c2ccc(C(=O)NOC3CCCCO3)cc2)COc2cccc3ccccc23)CC1
• InChI: InChI=1S/C33H41N3O4/c1-2-36-19-17-29(18-20-36)34-23-26(24-39-31-11-7-9-27-8-3-4-10-30(27)31)22-25-13-15-28(16-14-25)33(37)35-40-32-12-5-6-21-38-32/h3-4,7-11,13-16,22,29,32,34H,2,5-6,12,17-21,23-24H2,1H3,(H,35,37)/b26-22+
• InChIKey: QCUZAUWFFSXOGE-XTCLZLMSSA-N
• XLogP: 5.56
• TPSA: 72.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.71
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[[(1-ethylpiperidin-4-yl)amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]-N-(oxan-2-yloxy)benzamide?

The IUPAC name of 4-[(E)-2-[[(1-ethylpiperidin-4-yl)amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]-N-(oxan-2-yloxy)benzamide (CID 87225916) is 4-[(E)-2-[[(1-ethylpiperidin-4-yl)amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]-N-(oxan-2-yloxy)benzamide.

What is the SMILES notation for 4-[(E)-2-[[(1-ethylpiperidin-4-yl)amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]-N-(oxan-2-yloxy)benzamide?

The canonical SMILES for 4-[(E)-2-[[(1-ethylpiperidin-4-yl)amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]-N-(oxan-2-yloxy)benzamide is CCN1CCC(NC/C(=C\c2ccc(C(=O)NOC3CCCCO3)cc2)COc2cccc3ccccc23)CC1.

What is the InChIKey of 4-[(E)-2-[[(1-ethylpiperidin-4-yl)amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]-N-(oxan-2-yloxy)benzamide?

The InChIKey is QCUZAUWFFSXOGE-XTCLZLMSSA-N. The full InChI is InChI=1S/C33H41N3O4/c1-2-36-19-17-29(18-20-36)34-23-26(24-39-31-11-7-9-27-8-3-4-10-30(27)31)22-25-13-15-28(16-14-25)33(37)35-40-32-12-5-6-21-38-32/h3-4,7-11,13-16,22,29,32,34H,2,5-6,12,17-21,23-24H2,1H3,(H,35,37)/b26-22+.

What are the key properties of 4-[(E)-2-[[(1-ethylpiperidin-4-yl)amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]-N-(oxan-2-yloxy)benzamide?

4-[(E)-2-[[(1-ethylpiperidin-4-yl)amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]-N-(oxan-2-yloxy)benzamide has a molecular weight of 543.71 g/mol, XLogP of 5.56, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-2-[[(1-ethylpiperidin-4-yl)amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]-N-(oxan-2-yloxy)benzamide is sourced from PubChem (CID 87225916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).