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

C28H31N3O2 — CID 3579118

IUPAC[2-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] benzoate
SMILESCC(C)(C)CC(C)(C)Nc1c(-c2ccccc2OC(=O)c2ccccc2)nc2ccccn12
InChIInChI=1S/C28H31N3O2/c1-27(2,3)19-28(4,5)30-25-24(29-23-17-11-12-18-31(23)25)21-15-9-10-16-22(21)33-26(32)20-13-7-6-8-14-20/h6-18,30H,19H2,1-5H3
InChIKeyWEBVSLIWUHFXPU-UHFFFAOYSA-N
MW441.58 g/mol
LogP6.85
Rot. Bonds6

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

[2-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] benzoate (PubChem CID 3579118) has the molecular formula C28H31N3O2 and a molecular weight of 441.58 g/mol. Its IUPAC name is [2-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] benzoate.

Molecular Properties

Compound Name[2-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] benzoate
PubChem CID3579118
Molecular FormulaC28H31N3O2
Molecular Weight441.58 g/mol
Exact Mass441.24
IUPAC Name[2-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] benzoate
SMILESCC(C)(C)CC(C)(C)Nc1c(-c2ccccc2OC(=O)c2ccccc2)nc2ccccn12
InChIInChI=1S/C28H31N3O2/c1-27(2,3)19-28(4,5)30-25-24(29-23-17-11-12-18-31(23)25)21-15-9-10-16-22(21)33-26(32)20-13-7-6-8-14-20/h6-18,30H,19H2,1-5H3
InChIKeyWEBVSLIWUHFXPU-UHFFFAOYSA-N
XLogP6.85
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.58
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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] benzoate?
The IUPAC name of [2-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] benzoate (CID 3579118) is [2-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] benzoate.
What is the SMILES notation for [2-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] benzoate?
The canonical SMILES for [2-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] benzoate is CC(C)(C)CC(C)(C)Nc1c(-c2ccccc2OC(=O)c2ccccc2)nc2ccccn12.
What is the InChIKey of [2-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] benzoate?
The InChIKey is WEBVSLIWUHFXPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O2/c1-27(2,3)19-28(4,5)30-25-24(29-23-17-11-12-18-31(23)25)21-15-9-10-16-22(21)33-26(32)20-13-7-6-8-14-20/h6-18,30H,19H2,1-5H3.
What are the key properties of [2-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] benzoate?
[2-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] benzoate has a molecular weight of 441.58 g/mol, XLogP of 6.85, 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] benzoate is sourced from PubChem (CID 3579118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).