[3-[3-(benzylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 3-chloro-2,2-dimethylpropanoate

C26H26ClN3O2 — CID 3931184

About [3-[3-(benzylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 3-chloro-2,2-dimethylpropanoate

[3-[3-(benzylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 3-chloro-2,2-dimethylpropanoate (PubChem CID 3931184) has the molecular formula C26H26ClN3O2 and a molecular weight of 447.97 g/mol. Its IUPAC name is [3-[3-(benzylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 3-chloro-2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [3-[3-(benzylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 3-chloro-2,2-dimethylpropanoate
• PubChem CID: 3931184
• Molecular Formula: C26H26ClN3O2
• Molecular Weight: 447.97 g/mol
• Exact Mass: 447.17
• IUPAC Name: [3-[3-(benzylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 3-chloro-2,2-dimethylpropanoate
• SMILES: Cc1ccn2c(NCc3ccccc3)c(-c3cccc(OC(=O)C(C)(C)CCl)c3)nc2c1
• InChI: InChI=1S/C26H26ClN3O2/c1-18-12-13-30-22(14-18)29-23(24(30)28-16-19-8-5-4-6-9-19)20-10-7-11-21(15-20)32-25(31)26(2,3)17-27/h4-15,28H,16-17H2,1-3H3
• InChIKey: FASCLVIBJZHGCW-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 55.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.97
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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] 3-chloro-2,2-dimethylpropanoate?

The IUPAC name of [3-[3-(benzylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 3-chloro-2,2-dimethylpropanoate (CID 3931184) is [3-[3-(benzylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 3-chloro-2,2-dimethylpropanoate.

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

The canonical SMILES for [3-[3-(benzylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 3-chloro-2,2-dimethylpropanoate is Cc1ccn2c(NCc3ccccc3)c(-c3cccc(OC(=O)C(C)(C)CCl)c3)nc2c1.

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

The InChIKey is FASCLVIBJZHGCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN3O2/c1-18-12-13-30-22(14-18)29-23(24(30)28-16-19-8-5-4-6-9-19)20-10-7-11-21(15-20)32-25(31)26(2,3)17-27/h4-15,28H,16-17H2,1-3H3.

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

[3-[3-(benzylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 3-chloro-2,2-dimethylpropanoate has a molecular weight of 447.97 g/mol, XLogP of 6.09, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[3-(benzylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 3-chloro-2,2-dimethylpropanoate is sourced from PubChem (CID 3931184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).