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

C29H24N4O4 — CID 42743449

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

[2-[3-(benzylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 4-methyl-3-nitrobenzoate (PubChem CID 42743449) has the molecular formula C29H24N4O4 and a molecular weight of 492.54 g/mol. Its IUPAC name is [2-[3-(benzylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 4-methyl-3-nitrobenzoate.

Molecular Properties

• Compound Name: [2-[3-(benzylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 4-methyl-3-nitrobenzoate
• PubChem CID: 42743449
• Molecular Formula: C29H24N4O4
• Molecular Weight: 492.54 g/mol
• Exact Mass: 492.18
• IUPAC Name: [2-[3-(benzylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 4-methyl-3-nitrobenzoate
• SMILES: Cc1ccn2c(NCc3ccccc3)c(-c3ccccc3OC(=O)c3ccc(C)c([N+](=O)[O-])c3)nc2c1
• InChI: InChI=1S/C29H24N4O4/c1-19-14-15-32-26(16-19)31-27(28(32)30-18-21-8-4-3-5-9-21)23-10-6-7-11-25(23)37-29(34)22-13-12-20(2)24(17-22)33(35)36/h3-17,30H,18H2,1-2H3
• InChIKey: QMSHHPWLXLLQMT-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 98.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.54
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [2-[3-(benzylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 4-methyl-3-nitrobenzoate (CID 42743449) is [2-[3-(benzylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 4-methyl-3-nitrobenzoate.

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

The canonical SMILES for [2-[3-(benzylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 4-methyl-3-nitrobenzoate is Cc1ccn2c(NCc3ccccc3)c(-c3ccccc3OC(=O)c3ccc(C)c([N+](=O)[O-])c3)nc2c1.

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

The InChIKey is QMSHHPWLXLLQMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N4O4/c1-19-14-15-32-26(16-19)31-27(28(32)30-18-21-8-4-3-5-9-21)23-10-6-7-11-25(23)37-29(34)22-13-12-20(2)24(17-22)33(35)36/h3-17,30H,18H2,1-2H3.

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

[2-[3-(benzylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 4-methyl-3-nitrobenzoate has a molecular weight of 492.54 g/mol, XLogP of 6.36, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[3-(benzylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 4-methyl-3-nitrobenzoate is sourced from PubChem (CID 42743449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).