2-[4-[3-[4-[2-[2-(2-aminoethoxy)ethoxy]ethyl]piperazin-1-yl]phenyl]-6-chloroquinazolin-2-yl]guanidine

C25H33ClN8O2 — CID 118933337

About 2-[4-[3-[4-[2-[2-(2-aminoethoxy)ethoxy]ethyl]piperazin-1-yl]phenyl]-6-chloroquinazolin-2-yl]guanidine

2-[4-[3-[4-[2-[2-(2-aminoethoxy)ethoxy]ethyl]piperazin-1-yl]phenyl]-6-chloroquinazolin-2-yl]guanidine (PubChem CID 118933337) has the molecular formula C25H33ClN8O2 and a molecular weight of 513.05 g/mol. Its IUPAC name is 2-[4-[3-[4-[2-[2-(2-aminoethoxy)ethoxy]ethyl]piperazin-1-yl]phenyl]-6-chloroquinazolin-2-yl]guanidine.

Molecular Properties

• Compound Name: 2-[4-[3-[4-[2-[2-(2-aminoethoxy)ethoxy]ethyl]piperazin-1-yl]phenyl]-6-chloroquinazolin-2-yl]guanidine
• PubChem CID: 118933337
• Molecular Formula: C25H33ClN8O2
• Molecular Weight: 513.05 g/mol
• Exact Mass: 512.24
• IUPAC Name: 2-[4-[3-[4-[2-[2-(2-aminoethoxy)ethoxy]ethyl]piperazin-1-yl]phenyl]-6-chloroquinazolin-2-yl]guanidine
• SMILES: NCCOCCOCCN1CCN(c2cccc(-c3nc(N=C(N)N)nc4ccc(Cl)cc34)c2)CC1
• InChI: InChI=1S/C25H33ClN8O2/c26-19-4-5-22-21(17-19)23(31-25(30-22)32-24(28)29)18-2-1-3-20(16-18)34-9-7-33(8-10-34)11-13-36-15-14-35-12-6-27/h1-5,16-17H,6-15,27H2,(H4,28,29,30,31,32)
• InChIKey: MEADUKCDSOMGAV-UHFFFAOYSA-N
• XLogP: 1.97
• TPSA: 141.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.05
LogP ≤ 5	1.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[4-[2-[2-(2-aminoethoxy)ethoxy]ethyl]piperazin-1-yl]phenyl]-6-chloroquinazolin-2-yl]guanidine?

The IUPAC name of 2-[4-[3-[4-[2-[2-(2-aminoethoxy)ethoxy]ethyl]piperazin-1-yl]phenyl]-6-chloroquinazolin-2-yl]guanidine (CID 118933337) is 2-[4-[3-[4-[2-[2-(2-aminoethoxy)ethoxy]ethyl]piperazin-1-yl]phenyl]-6-chloroquinazolin-2-yl]guanidine.

What is the SMILES notation for 2-[4-[3-[4-[2-[2-(2-aminoethoxy)ethoxy]ethyl]piperazin-1-yl]phenyl]-6-chloroquinazolin-2-yl]guanidine?

The canonical SMILES for 2-[4-[3-[4-[2-[2-(2-aminoethoxy)ethoxy]ethyl]piperazin-1-yl]phenyl]-6-chloroquinazolin-2-yl]guanidine is NCCOCCOCCN1CCN(c2cccc(-c3nc(N=C(N)N)nc4ccc(Cl)cc34)c2)CC1.

What is the InChIKey of 2-[4-[3-[4-[2-[2-(2-aminoethoxy)ethoxy]ethyl]piperazin-1-yl]phenyl]-6-chloroquinazolin-2-yl]guanidine?

The InChIKey is MEADUKCDSOMGAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33ClN8O2/c26-19-4-5-22-21(17-19)23(31-25(30-22)32-24(28)29)18-2-1-3-20(16-18)34-9-7-33(8-10-34)11-13-36-15-14-35-12-6-27/h1-5,16-17H,6-15,27H2,(H4,28,29,30,31,32).

What are the key properties of 2-[4-[3-[4-[2-[2-(2-aminoethoxy)ethoxy]ethyl]piperazin-1-yl]phenyl]-6-chloroquinazolin-2-yl]guanidine?

2-[4-[3-[4-[2-[2-(2-aminoethoxy)ethoxy]ethyl]piperazin-1-yl]phenyl]-6-chloroquinazolin-2-yl]guanidine has a molecular weight of 513.05 g/mol, XLogP of 1.97, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[4-[2-[2-(2-aminoethoxy)ethoxy]ethyl]piperazin-1-yl]phenyl]-6-chloroquinazolin-2-yl]guanidine is sourced from PubChem (CID 118933337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).