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

C31H37N3O2 — CID 3316517

IUPAC[2-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 2-phenylbutanoate
SMILESCCC(C(=O)Oc1ccccc1-c1nc2ccccn2c1NC(C)(C)CC(C)(C)C)c1ccccc1
InChIInChI=1S/C31H37N3O2/c1-7-23(22-15-9-8-10-16-22)29(35)36-25-18-12-11-17-24(25)27-28(33-31(5,6)21-30(2,3)4)34-20-14-13-19-26(34)32-27/h8-20,23,33H,7,21H2,1-6H3
InChIKeyIPOOAENHIWTCLR-UHFFFAOYSA-N
MW483.66 g/mol
LogP7.73
Rot. Bonds8

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

[2-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 2-phenylbutanoate (PubChem CID 3316517) has the molecular formula C31H37N3O2 and a molecular weight of 483.66 g/mol. Its IUPAC name is [2-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 2-phenylbutanoate.

Molecular Properties

Compound Name[2-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 2-phenylbutanoate
PubChem CID3316517
Molecular FormulaC31H37N3O2
Molecular Weight483.66 g/mol
Exact Mass483.29
IUPAC Name[2-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 2-phenylbutanoate
SMILESCCC(C(=O)Oc1ccccc1-c1nc2ccccn2c1NC(C)(C)CC(C)(C)C)c1ccccc1
InChIInChI=1S/C31H37N3O2/c1-7-23(22-15-9-8-10-16-22)29(35)36-25-18-12-11-17-24(25)27-28(33-31(5,6)21-30(2,3)4)34-20-14-13-19-26(34)32-27/h8-20,23,33H,7,21H2,1-6H3
InChIKeyIPOOAENHIWTCLR-UHFFFAOYSA-N
XLogP7.73
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.66
LogP ≤ 57.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[3-(4-Propan-2-yloxyphenyl)imidazo[1,2-a]pyridin-6-yl]phenyl]ethanone
CID 134179255
1-[4-[6-(4-Propan-2-yloxyphenyl)imidazo[1,2-a]pyridin-3-yl]phenyl]ethanone
CID 134179274
Propan-2-yl 4-[3-(4-propan-2-yloxyphenyl)imidazo[1,2-a]pyridin-6-yl]benzoate
CID 134179845
3-(8-Methyl-2-imidazo[1,2-a]pyridinyl)-1-benzopyran-2-one
CID 767302
3-(7-Methylimidazo[1,2-a]pyridin-2-yl)chromen-2-one
CID 830970
3-(imidazo[1,2-a]pyridin-2-yl)-2H-chromen-2-one
CID 397075
8-methoxy-3-(8-methylimidazo[1,2-a]pyridin-2-yl)-2H-chromen-2-one
CID 767317
N-(3-imidazo[1,2-a]pyridin-2-ylphenyl)-2-oxochromene-3-carboxamide
CID 2877674
(4-Methylpiperazin-1-yl)-[3-[6-(2-phenoxyphenyl)imidazo[1,2-a]pyrazin-3-yl]phenyl]methanone
CID 46948375
N-[3-(3-acetylphenyl)-6-[2-methoxy-phenyl)imidazo [1,2-a]pyridin-8-yl]acetamide
CID 49789743
3-(Imidazo[1,2-a]pyridin-2-yl)-7-(piperazin-1-yl)-2H-chromen-2-one
CID 71622408
3-(6-Methylimidazo[1,2-a]pyridin-2-yl)-7-piperazin-1-ylchromen-2-one
CID 71622687

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] 2-phenylbutanoate?
The IUPAC name of [2-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 2-phenylbutanoate (CID 3316517) is [2-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 2-phenylbutanoate.
What is the SMILES notation for [2-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 2-phenylbutanoate?
The canonical SMILES for [2-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 2-phenylbutanoate is CCC(C(=O)Oc1ccccc1-c1nc2ccccn2c1NC(C)(C)CC(C)(C)C)c1ccccc1.
What is the InChIKey of [2-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 2-phenylbutanoate?
The InChIKey is IPOOAENHIWTCLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O2/c1-7-23(22-15-9-8-10-16-22)29(35)36-25-18-12-11-17-24(25)27-28(33-31(5,6)21-30(2,3)4)34-20-14-13-19-26(34)32-27/h8-20,23,33H,7,21H2,1-6H3.
What are the key properties of [2-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 2-phenylbutanoate?
[2-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 2-phenylbutanoate has a molecular weight of 483.66 g/mol, XLogP of 7.73, 8 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] 2-phenylbutanoate is sourced from PubChem (CID 3316517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).