[2-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 4-chlorobenzoate

C28H30ClN3O2 — CID 4659736

About [2-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 4-chlorobenzoate

[2-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 4-chlorobenzoate (PubChem CID 4659736) has the molecular formula C28H30ClN3O2 and a molecular weight of 476.02 g/mol. Its IUPAC name is [2-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 4-chlorobenzoate.

Molecular Properties

• Compound Name: [2-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 4-chlorobenzoate
• PubChem CID: 4659736
• Molecular Formula: C28H30ClN3O2
• Molecular Weight: 476.02 g/mol
• Exact Mass: 475.20
• IUPAC Name: [2-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 4-chlorobenzoate
• SMILES: CC(C)(C)CC(C)(C)Nc1c(-c2ccccc2OC(=O)c2ccc(Cl)cc2)nc2ccccn12
• InChI: InChI=1S/C28H30ClN3O2/c1-27(2,3)18-28(4,5)31-25-24(30-23-12-8-9-17-32(23)25)21-10-6-7-11-22(21)34-26(33)19-13-15-20(29)16-14-19/h6-17,31H,18H2,1-5H3
• InChIKey: OFAPTKYMMUGIKZ-UHFFFAOYSA-N
• XLogP: 7.50
• TPSA: 55.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.02
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 4-chlorobenzoate?

The IUPAC name of [2-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 4-chlorobenzoate (CID 4659736) is [2-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 4-chlorobenzoate.

What is the SMILES notation for [2-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 4-chlorobenzoate?

The canonical SMILES for [2-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 4-chlorobenzoate is CC(C)(C)CC(C)(C)Nc1c(-c2ccccc2OC(=O)c2ccc(Cl)cc2)nc2ccccn12.

What is the InChIKey of [2-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 4-chlorobenzoate?

The InChIKey is OFAPTKYMMUGIKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN3O2/c1-27(2,3)18-28(4,5)31-25-24(30-23-12-8-9-17-32(23)25)21-10-6-7-11-22(21)34-26(33)19-13-15-20(29)16-14-19/h6-17,31H,18H2,1-5H3.

What are the key properties of [2-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 4-chlorobenzoate?

[2-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 4-chlorobenzoate has a molecular weight of 476.02 g/mol, XLogP of 7.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 4-chlorobenzoate is sourced from PubChem (CID 4659736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).