(E)-N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-(naphthalen-1-yloxymethyl)-N'-(oxan-2-yloxy)oct-2-enediamide

C31H45N3O5 — CID 87226114

About (E)-N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-(naphthalen-1-yloxymethyl)-N'-(oxan-2-yloxy)oct-2-enediamide

(E)-N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-(naphthalen-1-yloxymethyl)-N'-(oxan-2-yloxy)oct-2-enediamide (PubChem CID 87226114) has the molecular formula C31H45N3O5 and a molecular weight of 539.72 g/mol. Its IUPAC name is (E)-N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-(naphthalen-1-yloxymethyl)-N'-(oxan-2-yloxy)oct-2-enediamide.

Molecular Properties

• Compound Name: (E)-N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-(naphthalen-1-yloxymethyl)-N'-(oxan-2-yloxy)oct-2-enediamide
• PubChem CID: 87226114
• Molecular Formula: C31H45N3O5
• Molecular Weight: 539.72 g/mol
• Exact Mass: 539.34
• IUPAC Name: (E)-N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-(naphthalen-1-yloxymethyl)-N'-(oxan-2-yloxy)oct-2-enediamide
• SMILES: CN(C)CC(C)(C)CNC(=O)/C(=C/CCCCC(=O)NOC1CCCCO1)COc1cccc2ccccc12
• InChI: InChI=1S/C31H45N3O5/c1-31(2,23-34(3)4)22-32-30(36)25(21-38-27-17-12-15-24-13-8-9-16-26(24)27)14-6-5-7-18-28(35)33-39-29-19-10-11-20-37-29/h8-9,12-17,29H,5-7,10-11,18-23H2,1-4H3,(H,32,36)(H,33,35)/b25-14+
• InChIKey: VVWWCYKHDLOGDO-AFUMVMLFSA-N
• XLogP: 4.98
• TPSA: 89.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.72
LogP ≤ 5	4.98
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)-N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-(naphthalen-1-yloxymethyl)-N'-(oxan-2-yloxy)oct-2-enediamide?

The IUPAC name of (E)-N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-(naphthalen-1-yloxymethyl)-N'-(oxan-2-yloxy)oct-2-enediamide (CID 87226114) is (E)-N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-(naphthalen-1-yloxymethyl)-N'-(oxan-2-yloxy)oct-2-enediamide.

What is the SMILES notation for (E)-N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-(naphthalen-1-yloxymethyl)-N'-(oxan-2-yloxy)oct-2-enediamide?

The canonical SMILES for (E)-N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-(naphthalen-1-yloxymethyl)-N'-(oxan-2-yloxy)oct-2-enediamide is CN(C)CC(C)(C)CNC(=O)/C(=C/CCCCC(=O)NOC1CCCCO1)COc1cccc2ccccc12.

What is the InChIKey of (E)-N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-(naphthalen-1-yloxymethyl)-N'-(oxan-2-yloxy)oct-2-enediamide?

The InChIKey is VVWWCYKHDLOGDO-AFUMVMLFSA-N. The full InChI is InChI=1S/C31H45N3O5/c1-31(2,23-34(3)4)22-32-30(36)25(21-38-27-17-12-15-24-13-8-9-16-26(24)27)14-6-5-7-18-28(35)33-39-29-19-10-11-20-37-29/h8-9,12-17,29H,5-7,10-11,18-23H2,1-4H3,(H,32,36)(H,33,35)/b25-14+.

What are the key properties of (E)-N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-(naphthalen-1-yloxymethyl)-N'-(oxan-2-yloxy)oct-2-enediamide?

(E)-N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-(naphthalen-1-yloxymethyl)-N'-(oxan-2-yloxy)oct-2-enediamide has a molecular weight of 539.72 g/mol, XLogP of 4.98, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-(naphthalen-1-yloxymethyl)-N'-(oxan-2-yloxy)oct-2-enediamide is sourced from PubChem (CID 87226114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).