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

C31H37N3O2 — CID 3437550

IUPAC[2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 4-ethylbenzoate
SMILESCCc1ccc(C(=O)Oc2ccccc2-c2nc3cc(C)ccn3c2NC(C)(C)CC(C)(C)C)cc1
InChIInChI=1S/C31H37N3O2/c1-8-22-13-15-23(16-14-22)29(35)36-25-12-10-9-11-24(25)27-28(33-31(6,7)20-30(3,4)5)34-18-17-21(2)19-26(34)32-27/h9-19,33H,8,20H2,1-7H3
InChIKeyXLAPEYXADLPYCL-UHFFFAOYSA-N
MW483.66 g/mol
LogP7.72
Rot. Bonds7

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

[2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 4-ethylbenzoate (PubChem CID 3437550) has the molecular formula C31H37N3O2 and a molecular weight of 483.66 g/mol. Its IUPAC name is [2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 4-ethylbenzoate.

Molecular Properties

Compound Name[2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 4-ethylbenzoate
PubChem CID3437550
Molecular FormulaC31H37N3O2
Molecular Weight483.66 g/mol
Exact Mass483.29
IUPAC Name[2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 4-ethylbenzoate
SMILESCCc1ccc(C(=O)Oc2ccccc2-c2nc3cc(C)ccn3c2NC(C)(C)CC(C)(C)C)cc1
InChIInChI=1S/C31H37N3O2/c1-8-22-13-15-23(16-14-22)29(35)36-25-12-10-9-11-24(25)27-28(33-31(6,7)20-30(3,4)5)34-18-17-21(2)19-26(34)32-27/h9-19,33H,8,20H2,1-7H3
InChIKeyXLAPEYXADLPYCL-UHFFFAOYSA-N
XLogP7.72
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.66
LogP ≤ 57.72
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] 4-ethylbenzoate?
The IUPAC name of [2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 4-ethylbenzoate (CID 3437550) is [2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 4-ethylbenzoate.
What is the SMILES notation for [2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 4-ethylbenzoate?
The canonical SMILES for [2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 4-ethylbenzoate is CCc1ccc(C(=O)Oc2ccccc2-c2nc3cc(C)ccn3c2NC(C)(C)CC(C)(C)C)cc1.
What is the InChIKey of [2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 4-ethylbenzoate?
The InChIKey is XLAPEYXADLPYCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O2/c1-8-22-13-15-23(16-14-22)29(35)36-25-12-10-9-11-24(25)27-28(33-31(6,7)20-30(3,4)5)34-18-17-21(2)19-26(34)32-27/h9-19,33H,8,20H2,1-7H3.
What are the key properties of [2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 4-ethylbenzoate?
[2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 4-ethylbenzoate has a molecular weight of 483.66 g/mol, XLogP of 7.72, 7 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] 4-ethylbenzoate is sourced from PubChem (CID 3437550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).