N-[2-[di(propan-2-yl)amino]ethyl]-2-(naphthalen-1-yloxymethyl)-N'-(oxan-2-yloxy)oct-2-enediamide

C32H47N3O5 — CID 90699569

About N-[2-[di(propan-2-yl)amino]ethyl]-2-(naphthalen-1-yloxymethyl)-N'-(oxan-2-yloxy)oct-2-enediamide

N-[2-[di(propan-2-yl)amino]ethyl]-2-(naphthalen-1-yloxymethyl)-N'-(oxan-2-yloxy)oct-2-enediamide (PubChem CID 90699569) has the molecular formula C32H47N3O5 and a molecular weight of 553.74 g/mol. Its IUPAC name is N-[2-[di(propan-2-yl)amino]ethyl]-2-(naphthalen-1-yloxymethyl)-N'-(oxan-2-yloxy)oct-2-enediamide.

Molecular Properties

• Compound Name: N-[2-[di(propan-2-yl)amino]ethyl]-2-(naphthalen-1-yloxymethyl)-N'-(oxan-2-yloxy)oct-2-enediamide
• PubChem CID: 90699569
• Molecular Formula: C32H47N3O5
• Molecular Weight: 553.74 g/mol
• Exact Mass: 553.35
• IUPAC Name: N-[2-[di(propan-2-yl)amino]ethyl]-2-(naphthalen-1-yloxymethyl)-N'-(oxan-2-yloxy)oct-2-enediamide
• SMILES: CC(C)N(CCNC(=O)C(=CCCCCC(=O)NOC1CCCCO1)COc1cccc2ccccc12)C(C)C
• InChI: InChI=1S/C32H47N3O5/c1-24(2)35(25(3)4)21-20-33-32(37)27(23-39-29-17-12-15-26-13-8-9-16-28(26)29)14-6-5-7-18-30(36)34-40-31-19-10-11-22-38-31/h8-9,12-17,24-25,31H,5-7,10-11,18-23H2,1-4H3,(H,33,37)(H,34,36)
• InChIKey: BPXKRPSLYHKGFV-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 89.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.74
LogP ≤ 5	5.51
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 N-[2-[di(propan-2-yl)amino]ethyl]-2-(naphthalen-1-yloxymethyl)-N'-(oxan-2-yloxy)oct-2-enediamide?

The IUPAC name of N-[2-[di(propan-2-yl)amino]ethyl]-2-(naphthalen-1-yloxymethyl)-N'-(oxan-2-yloxy)oct-2-enediamide (CID 90699569) is N-[2-[di(propan-2-yl)amino]ethyl]-2-(naphthalen-1-yloxymethyl)-N'-(oxan-2-yloxy)oct-2-enediamide.

What is the SMILES notation for N-[2-[di(propan-2-yl)amino]ethyl]-2-(naphthalen-1-yloxymethyl)-N'-(oxan-2-yloxy)oct-2-enediamide?

The canonical SMILES for N-[2-[di(propan-2-yl)amino]ethyl]-2-(naphthalen-1-yloxymethyl)-N'-(oxan-2-yloxy)oct-2-enediamide is CC(C)N(CCNC(=O)C(=CCCCCC(=O)NOC1CCCCO1)COc1cccc2ccccc12)C(C)C.

What is the InChIKey of N-[2-[di(propan-2-yl)amino]ethyl]-2-(naphthalen-1-yloxymethyl)-N'-(oxan-2-yloxy)oct-2-enediamide?

The InChIKey is BPXKRPSLYHKGFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H47N3O5/c1-24(2)35(25(3)4)21-20-33-32(37)27(23-39-29-17-12-15-26-13-8-9-16-28(26)29)14-6-5-7-18-30(36)34-40-31-19-10-11-22-38-31/h8-9,12-17,24-25,31H,5-7,10-11,18-23H2,1-4H3,(H,33,37)(H,34,36).

What are the key properties of N-[2-[di(propan-2-yl)amino]ethyl]-2-(naphthalen-1-yloxymethyl)-N'-(oxan-2-yloxy)oct-2-enediamide?

N-[2-[di(propan-2-yl)amino]ethyl]-2-(naphthalen-1-yloxymethyl)-N'-(oxan-2-yloxy)oct-2-enediamide has a molecular weight of 553.74 g/mol, XLogP of 5.51, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[di(propan-2-yl)amino]ethyl]-2-(naphthalen-1-yloxymethyl)-N'-(oxan-2-yloxy)oct-2-enediamide is sourced from PubChem (CID 90699569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).