(E)-2-(naphthalen-1-yloxymethyl)-N'-(oxan-2-yloxy)-N-(1-propan-2-ylpiperidin-4-yl)oct-2-enediamide

C32H45N3O5 — CID 87225825

About (E)-2-(naphthalen-1-yloxymethyl)-N'-(oxan-2-yloxy)-N-(1-propan-2-ylpiperidin-4-yl)oct-2-enediamide

(E)-2-(naphthalen-1-yloxymethyl)-N'-(oxan-2-yloxy)-N-(1-propan-2-ylpiperidin-4-yl)oct-2-enediamide (PubChem CID 87225825) has the molecular formula C32H45N3O5 and a molecular weight of 551.73 g/mol. Its IUPAC name is (E)-2-(naphthalen-1-yloxymethyl)-N'-(oxan-2-yloxy)-N-(1-propan-2-ylpiperidin-4-yl)oct-2-enediamide.

Molecular Properties

• Compound Name: (E)-2-(naphthalen-1-yloxymethyl)-N'-(oxan-2-yloxy)-N-(1-propan-2-ylpiperidin-4-yl)oct-2-enediamide
• PubChem CID: 87225825
• Molecular Formula: C32H45N3O5
• Molecular Weight: 551.73 g/mol
• Exact Mass: 551.34
• IUPAC Name: (E)-2-(naphthalen-1-yloxymethyl)-N'-(oxan-2-yloxy)-N-(1-propan-2-ylpiperidin-4-yl)oct-2-enediamide
• SMILES: CC(C)N1CCC(NC(=O)/C(=C/CCCCC(=O)NOC2CCCCO2)COc2cccc3ccccc23)CC1
• InChI: InChI=1S/C32H45N3O5/c1-24(2)35-20-18-27(19-21-35)33-32(37)26(23-39-29-15-10-13-25-11-6-7-14-28(25)29)12-4-3-5-16-30(36)34-40-31-17-8-9-22-38-31/h6-7,10-15,24,27,31H,3-5,8-9,16-23H2,1-2H3,(H,33,37)(H,34,36)/b26-12+
• InChIKey: YLNLDPRBONHOCD-RPPGKUMJSA-N
• XLogP: 5.27
• TPSA: 89.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.73
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 (E)-2-(naphthalen-1-yloxymethyl)-N'-(oxan-2-yloxy)-N-(1-propan-2-ylpiperidin-4-yl)oct-2-enediamide?

The IUPAC name of (E)-2-(naphthalen-1-yloxymethyl)-N'-(oxan-2-yloxy)-N-(1-propan-2-ylpiperidin-4-yl)oct-2-enediamide (CID 87225825) is (E)-2-(naphthalen-1-yloxymethyl)-N'-(oxan-2-yloxy)-N-(1-propan-2-ylpiperidin-4-yl)oct-2-enediamide.

What is the SMILES notation for (E)-2-(naphthalen-1-yloxymethyl)-N'-(oxan-2-yloxy)-N-(1-propan-2-ylpiperidin-4-yl)oct-2-enediamide?

The canonical SMILES for (E)-2-(naphthalen-1-yloxymethyl)-N'-(oxan-2-yloxy)-N-(1-propan-2-ylpiperidin-4-yl)oct-2-enediamide is CC(C)N1CCC(NC(=O)/C(=C/CCCCC(=O)NOC2CCCCO2)COc2cccc3ccccc23)CC1.

What is the InChIKey of (E)-2-(naphthalen-1-yloxymethyl)-N'-(oxan-2-yloxy)-N-(1-propan-2-ylpiperidin-4-yl)oct-2-enediamide?

The InChIKey is YLNLDPRBONHOCD-RPPGKUMJSA-N. The full InChI is InChI=1S/C32H45N3O5/c1-24(2)35-20-18-27(19-21-35)33-32(37)26(23-39-29-15-10-13-25-11-6-7-14-28(25)29)12-4-3-5-16-30(36)34-40-31-17-8-9-22-38-31/h6-7,10-15,24,27,31H,3-5,8-9,16-23H2,1-2H3,(H,33,37)(H,34,36)/b26-12+.

What are the key properties of (E)-2-(naphthalen-1-yloxymethyl)-N'-(oxan-2-yloxy)-N-(1-propan-2-ylpiperidin-4-yl)oct-2-enediamide?

(E)-2-(naphthalen-1-yloxymethyl)-N'-(oxan-2-yloxy)-N-(1-propan-2-ylpiperidin-4-yl)oct-2-enediamide has a molecular weight of 551.73 g/mol, XLogP of 5.27, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-(naphthalen-1-yloxymethyl)-N'-(oxan-2-yloxy)-N-(1-propan-2-ylpiperidin-4-yl)oct-2-enediamide is sourced from PubChem (CID 87225825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).