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

C30H35N3O2 — CID 45489084

IUPAC[2-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 4-ethylbenzoate
SMILESCCc1ccc(C(=O)Oc2ccccc2-c2nc3ccccn3c2NC(C)(C)CC(C)(C)C)cc1
InChIInChI=1S/C30H35N3O2/c1-7-21-15-17-22(18-16-21)28(34)35-24-13-9-8-12-23(24)26-27(32-30(5,6)20-29(2,3)4)33-19-11-10-14-25(33)31-26/h8-19,32H,7,20H2,1-6H3
InChIKeyYJEOFJJMEVEDCQ-UHFFFAOYSA-N
MW469.63 g/mol
LogP7.41
Rot. Bonds7

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

[2-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 4-ethylbenzoate (PubChem CID 45489084) has the molecular formula C30H35N3O2 and a molecular weight of 469.63 g/mol. Its IUPAC name is [2-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 4-ethylbenzoate.

Molecular Properties

Compound Name[2-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 4-ethylbenzoate
PubChem CID45489084
Molecular FormulaC30H35N3O2
Molecular Weight469.63 g/mol
Exact Mass469.27
IUPAC Name[2-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 4-ethylbenzoate
SMILESCCc1ccc(C(=O)Oc2ccccc2-c2nc3ccccn3c2NC(C)(C)CC(C)(C)C)cc1
InChIInChI=1S/C30H35N3O2/c1-7-21-15-17-22(18-16-21)28(34)35-24-13-9-8-12-23(24)26-27(32-30(5,6)20-29(2,3)4)33-19-11-10-14-25(33)31-26/h8-19,32H,7,20H2,1-6H3
InChIKeyYJEOFJJMEVEDCQ-UHFFFAOYSA-N
XLogP7.41
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.63
LogP ≤ 57.41
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] 4-ethylbenzoate?
The IUPAC name of [2-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 4-ethylbenzoate (CID 45489084) is [2-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 4-ethylbenzoate.
What is the SMILES notation for [2-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 4-ethylbenzoate?
The canonical SMILES for [2-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 4-ethylbenzoate is CCc1ccc(C(=O)Oc2ccccc2-c2nc3ccccn3c2NC(C)(C)CC(C)(C)C)cc1.
What is the InChIKey of [2-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 4-ethylbenzoate?
The InChIKey is YJEOFJJMEVEDCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O2/c1-7-21-15-17-22(18-16-21)28(34)35-24-13-9-8-12-23(24)26-27(32-30(5,6)20-29(2,3)4)33-19-11-10-14-25(33)31-26/h8-19,32H,7,20H2,1-6H3.
What are the key properties of [2-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 4-ethylbenzoate?
[2-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 4-ethylbenzoate has a molecular weight of 469.63 g/mol, XLogP of 7.41, 7 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] 4-ethylbenzoate is sourced from PubChem (CID 45489084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).