[2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] acetate

C24H31N3O2 — CID 3904265

IUPAC[2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] acetate
SMILESCC(=O)Oc1ccccc1-c1nc2cc(C)ccn2c1NC(C)(C)CC(C)(C)C
InChIInChI=1S/C24H31N3O2/c1-16-12-13-27-20(14-16)25-21(18-10-8-9-11-19(18)29-17(2)28)22(27)26-24(6,7)15-23(3,4)5/h8-14,26H,15H2,1-7H3
InChIKeyXNRNRYMQWURENO-UHFFFAOYSA-N
MW393.53 g/mol
LogP5.86
Rot. Bonds5

About [2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] acetate

[2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] acetate (PubChem CID 3904265) has the molecular formula C24H31N3O2 and a molecular weight of 393.53 g/mol. Its IUPAC name is [2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] acetate.

Molecular Properties

Compound Name[2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] acetate
PubChem CID3904265
Molecular FormulaC24H31N3O2
Molecular Weight393.53 g/mol
Exact Mass393.24
IUPAC Name[2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] acetate
SMILESCC(=O)Oc1ccccc1-c1nc2cc(C)ccn2c1NC(C)(C)CC(C)(C)C
InChIInChI=1S/C24H31N3O2/c1-16-12-13-27-20(14-16)25-21(18-10-8-9-11-19(18)29-17(2)28)22(27)26-24(6,7)15-23(3,4)5/h8-14,26H,15H2,1-7H3
InChIKeyXNRNRYMQWURENO-UHFFFAOYSA-N
XLogP5.86
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.53
LogP ≤ 55.86
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-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] acetate?
The IUPAC name of [2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] acetate (CID 3904265) is [2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] acetate.
What is the SMILES notation for [2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] acetate?
The canonical SMILES for [2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] acetate is CC(=O)Oc1ccccc1-c1nc2cc(C)ccn2c1NC(C)(C)CC(C)(C)C.
What is the InChIKey of [2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] acetate?
The InChIKey is XNRNRYMQWURENO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O2/c1-16-12-13-27-20(14-16)25-21(18-10-8-9-11-19(18)29-17(2)28)22(27)26-24(6,7)15-23(3,4)5/h8-14,26H,15H2,1-7H3.
What are the key properties of [2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] acetate?
[2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] acetate has a molecular weight of 393.53 g/mol, XLogP of 5.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] acetate is sourced from PubChem (CID 3904265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).