[3-[3-(benzylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 2-(4-chlorophenoxy)acetate

C29H24ClN3O3 — CID 42743439

About [3-[3-(benzylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 2-(4-chlorophenoxy)acetate

[3-[3-(benzylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 2-(4-chlorophenoxy)acetate (PubChem CID 42743439) has the molecular formula C29H24ClN3O3 and a molecular weight of 497.98 g/mol. Its IUPAC name is [3-[3-(benzylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 2-(4-chlorophenoxy)acetate.

Molecular Properties

• Compound Name: [3-[3-(benzylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 2-(4-chlorophenoxy)acetate
• PubChem CID: 42743439
• Molecular Formula: C29H24ClN3O3
• Molecular Weight: 497.98 g/mol
• Exact Mass: 497.15
• IUPAC Name: [3-[3-(benzylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 2-(4-chlorophenoxy)acetate
• SMILES: Cc1ccn2c(NCc3ccccc3)c(-c3cccc(OC(=O)COc4ccc(Cl)cc4)c3)nc2c1
• InChI: InChI=1S/C29H24ClN3O3/c1-20-14-15-33-26(16-20)32-28(29(33)31-18-21-6-3-2-4-7-21)22-8-5-9-25(17-22)36-27(34)19-35-24-12-10-23(30)11-13-24/h2-17,31H,18-19H2,1H3
• InChIKey: XJBFHLPXBIRIDD-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 64.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.98
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[3-(benzylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 2-(4-chlorophenoxy)acetate?

The IUPAC name of [3-[3-(benzylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 2-(4-chlorophenoxy)acetate (CID 42743439) is [3-[3-(benzylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 2-(4-chlorophenoxy)acetate.

What is the SMILES notation for [3-[3-(benzylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 2-(4-chlorophenoxy)acetate?

The canonical SMILES for [3-[3-(benzylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 2-(4-chlorophenoxy)acetate is Cc1ccn2c(NCc3ccccc3)c(-c3cccc(OC(=O)COc4ccc(Cl)cc4)c3)nc2c1.

What is the InChIKey of [3-[3-(benzylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 2-(4-chlorophenoxy)acetate?

The InChIKey is XJBFHLPXBIRIDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24ClN3O3/c1-20-14-15-33-26(16-20)32-28(29(33)31-18-21-6-3-2-4-7-21)22-8-5-9-25(17-22)36-27(34)19-35-24-12-10-23(30)11-13-24/h2-17,31H,18-19H2,1H3.

What are the key properties of [3-[3-(benzylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 2-(4-chlorophenoxy)acetate?

[3-[3-(benzylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 2-(4-chlorophenoxy)acetate has a molecular weight of 497.98 g/mol, XLogP of 6.56, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[3-(benzylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 2-(4-chlorophenoxy)acetate is sourced from PubChem (CID 42743439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).