2-iodo-N-[2-[2-[2-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]propan-2-amine

C19H40IN3O3 — CID 146332058

About 2-iodo-N-[2-[2-[2-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]propan-2-amine

2-iodo-N-[2-[2-[2-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]propan-2-amine (PubChem CID 146332058) has the molecular formula C19H40IN3O3 and a molecular weight of 485.45 g/mol. Its IUPAC name is 2-iodo-N-[2-[2-[2-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]propan-2-amine.

Molecular Properties

• Compound Name: 2-iodo-N-[2-[2-[2-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]propan-2-amine
• PubChem CID: 146332058
• Molecular Formula: C19H40IN3O3
• Molecular Weight: 485.45 g/mol
• Exact Mass: 485.21
• IUPAC Name: 2-iodo-N-[2-[2-[2-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]propan-2-amine
• SMILES: CC(C)(I)NCCOCCOCCN1CCN(CCOC(C)(C)C)CC1
• InChI: InChI=1S/C19H40IN3O3/c1-18(2,3)26-15-12-23-9-7-22(8-10-23)11-14-25-17-16-24-13-6-21-19(4,5)20/h21H,6-17H2,1-5H3
• InChIKey: FPUCNRCONDVLOS-UHFFFAOYSA-N
• XLogP: 2.21
• TPSA: 46.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.45
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-iodo-N-[2-[2-[2-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]propan-2-amine?

The IUPAC name of 2-iodo-N-[2-[2-[2-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]propan-2-amine (CID 146332058) is 2-iodo-N-[2-[2-[2-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]propan-2-amine.

What is the SMILES notation for 2-iodo-N-[2-[2-[2-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]propan-2-amine?

The canonical SMILES for 2-iodo-N-[2-[2-[2-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]propan-2-amine is CC(C)(I)NCCOCCOCCN1CCN(CCOC(C)(C)C)CC1.

What is the InChIKey of 2-iodo-N-[2-[2-[2-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]propan-2-amine?

The InChIKey is FPUCNRCONDVLOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H40IN3O3/c1-18(2,3)26-15-12-23-9-7-22(8-10-23)11-14-25-17-16-24-13-6-21-19(4,5)20/h21H,6-17H2,1-5H3.

What are the key properties of 2-iodo-N-[2-[2-[2-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]propan-2-amine?

2-iodo-N-[2-[2-[2-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]propan-2-amine has a molecular weight of 485.45 g/mol, XLogP of 2.21, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-iodo-N-[2-[2-[2-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]propan-2-amine is sourced from PubChem (CID 146332058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).