4-N-[1-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperidin-4-yl]-2-N-hexyl-6,7-dimethoxyquinazoline-2,4-diamine

C33H58N6O7 — CID 163403995

About 4-N-[1-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperidin-4-yl]-2-N-hexyl-6,7-dimethoxyquinazoline-2,4-diamine

4-N-[1-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperidin-4-yl]-2-N-hexyl-6,7-dimethoxyquinazoline-2,4-diamine (PubChem CID 163403995) has the molecular formula C33H58N6O7 and a molecular weight of 650.86 g/mol. Its IUPAC name is 4-N-[1-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperidin-4-yl]-2-N-hexyl-6,7-dimethoxyquinazoline-2,4-diamine.

Molecular Properties

• Compound Name: 4-N-[1-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperidin-4-yl]-2-N-hexyl-6,7-dimethoxyquinazoline-2,4-diamine
• PubChem CID: 163403995
• Molecular Formula: C33H58N6O7
• Molecular Weight: 650.86 g/mol
• Exact Mass: 650.44
• IUPAC Name: 4-N-[1-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperidin-4-yl]-2-N-hexyl-6,7-dimethoxyquinazoline-2,4-diamine
• SMILES: CCCCCCNc1nc(NC2CCN(CCOCCOCCOCCOCCOCCN)CC2)c2cc(OC)c(OC)cc2n1
• InChI: InChI=1S/C33H58N6O7/c1-4-5-6-7-11-35-33-37-29-26-31(41-3)30(40-2)25-28(29)32(38-33)36-27-8-12-39(13-9-27)14-16-43-18-20-45-22-24-46-23-21-44-19-17-42-15-10-34/h25-27H,4-24,34H2,1-3H3,(H2,35,36,37,38)
• InChIKey: JWLWEHQDUNISPX-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 143.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 27
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.86
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-N-[1-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperidin-4-yl]-2-N-hexyl-6,7-dimethoxyquinazoline-2,4-diamine?

The IUPAC name of 4-N-[1-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperidin-4-yl]-2-N-hexyl-6,7-dimethoxyquinazoline-2,4-diamine (CID 163403995) is 4-N-[1-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperidin-4-yl]-2-N-hexyl-6,7-dimethoxyquinazoline-2,4-diamine.

What is the SMILES notation for 4-N-[1-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperidin-4-yl]-2-N-hexyl-6,7-dimethoxyquinazoline-2,4-diamine?

The canonical SMILES for 4-N-[1-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperidin-4-yl]-2-N-hexyl-6,7-dimethoxyquinazoline-2,4-diamine is CCCCCCNc1nc(NC2CCN(CCOCCOCCOCCOCCOCCN)CC2)c2cc(OC)c(OC)cc2n1.

What is the InChIKey of 4-N-[1-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperidin-4-yl]-2-N-hexyl-6,7-dimethoxyquinazoline-2,4-diamine?

The InChIKey is JWLWEHQDUNISPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H58N6O7/c1-4-5-6-7-11-35-33-37-29-26-31(41-3)30(40-2)25-28(29)32(38-33)36-27-8-12-39(13-9-27)14-16-43-18-20-45-22-24-46-23-21-44-19-17-42-15-10-34/h25-27H,4-24,34H2,1-3H3,(H2,35,36,37,38).

What are the key properties of 4-N-[1-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperidin-4-yl]-2-N-hexyl-6,7-dimethoxyquinazoline-2,4-diamine?

4-N-[1-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperidin-4-yl]-2-N-hexyl-6,7-dimethoxyquinazoline-2,4-diamine has a molecular weight of 650.86 g/mol, XLogP of 3.56, 27 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[1-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperidin-4-yl]-2-N-hexyl-6,7-dimethoxyquinazoline-2,4-diamine is sourced from PubChem (CID 163403995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).