[3-[3-(benzylamino)-8-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 2-chloropropanoate

C24H22ClN3O2 — CID 3899423

IUPAC[3-[3-(benzylamino)-8-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 2-chloropropanoate
SMILESCc1cccn2c(NCc3ccccc3)c(-c3cccc(OC(=O)C(C)Cl)c3)nc12
InChIInChI=1S/C24H22ClN3O2/c1-16-8-7-13-28-22(16)27-21(23(28)26-15-18-9-4-3-5-10-18)19-11-6-12-20(14-19)30-24(29)17(2)25/h3-14,17,26H,15H2,1-2H3
InChIKeyCEBZSKXOIYBQGA-UHFFFAOYSA-N
MW419.91 g/mol
LogP5.45
Rot. Bonds6

About [3-[3-(benzylamino)-8-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 2-chloropropanoate

[3-[3-(benzylamino)-8-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 2-chloropropanoate (PubChem CID 3899423) has the molecular formula C24H22ClN3O2 and a molecular weight of 419.91 g/mol. Its IUPAC name is [3-[3-(benzylamino)-8-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 2-chloropropanoate.

Molecular Properties

Compound Name[3-[3-(benzylamino)-8-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 2-chloropropanoate
PubChem CID3899423
Molecular FormulaC24H22ClN3O2
Molecular Weight419.91 g/mol
Exact Mass419.14
IUPAC Name[3-[3-(benzylamino)-8-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 2-chloropropanoate
SMILESCc1cccn2c(NCc3ccccc3)c(-c3cccc(OC(=O)C(C)Cl)c3)nc12
InChIInChI=1S/C24H22ClN3O2/c1-16-8-7-13-28-22(16)27-21(23(28)26-15-18-9-4-3-5-10-18)19-11-6-12-20(14-19)30-24(29)17(2)25/h3-14,17,26H,15H2,1-2H3
InChIKeyCEBZSKXOIYBQGA-UHFFFAOYSA-N
XLogP5.45
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.91
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[3-(benzylamino)-8-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 2-chloropropanoate?
The IUPAC name of [3-[3-(benzylamino)-8-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 2-chloropropanoate (CID 3899423) is [3-[3-(benzylamino)-8-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 2-chloropropanoate.
What is the SMILES notation for [3-[3-(benzylamino)-8-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 2-chloropropanoate?
The canonical SMILES for [3-[3-(benzylamino)-8-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 2-chloropropanoate is Cc1cccn2c(NCc3ccccc3)c(-c3cccc(OC(=O)C(C)Cl)c3)nc12.
What is the InChIKey of [3-[3-(benzylamino)-8-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 2-chloropropanoate?
The InChIKey is CEBZSKXOIYBQGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3O2/c1-16-8-7-13-28-22(16)27-21(23(28)26-15-18-9-4-3-5-10-18)19-11-6-12-20(14-19)30-24(29)17(2)25/h3-14,17,26H,15H2,1-2H3.
What are the key properties of [3-[3-(benzylamino)-8-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 2-chloropropanoate?
[3-[3-(benzylamino)-8-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 2-chloropropanoate has a molecular weight of 419.91 g/mol, XLogP of 5.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(benzylamino)-8-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 2-chloropropanoate is sourced from PubChem (CID 3899423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).