[4-[3-(benzylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 4-tert-butylbenzoate

C31H29N3O2 — CID 42743708

IUPAC[4-[3-(benzylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 4-tert-butylbenzoate
SMILESCC(C)(C)c1ccc(C(=O)Oc2ccc(-c3nc4ccccn4c3NCc3ccccc3)cc2)cc1
InChIInChI=1S/C31H29N3O2/c1-31(2,3)25-16-12-24(13-17-25)30(35)36-26-18-14-23(15-19-26)28-29(32-21-22-9-5-4-6-10-22)34-20-8-7-11-27(34)33-28/h4-20,32H,21H2,1-3H3
InChIKeyHIXSPHFEBXZLSX-UHFFFAOYSA-N
MW475.59 g/mol
LogP7.13
Rot. Bonds6

About [4-[3-(benzylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 4-tert-butylbenzoate

[4-[3-(benzylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 4-tert-butylbenzoate (PubChem CID 42743708) has the molecular formula C31H29N3O2 and a molecular weight of 475.59 g/mol. Its IUPAC name is [4-[3-(benzylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 4-tert-butylbenzoate.

Molecular Properties

Compound Name[4-[3-(benzylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 4-tert-butylbenzoate
PubChem CID42743708
Molecular FormulaC31H29N3O2
Molecular Weight475.59 g/mol
Exact Mass475.23
IUPAC Name[4-[3-(benzylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 4-tert-butylbenzoate
SMILESCC(C)(C)c1ccc(C(=O)Oc2ccc(-c3nc4ccccn4c3NCc3ccccc3)cc2)cc1
InChIInChI=1S/C31H29N3O2/c1-31(2,3)25-16-12-24(13-17-25)30(35)36-26-18-14-23(15-19-26)28-29(32-21-22-9-5-4-6-10-22)34-20-8-7-11-27(34)33-28/h4-20,32H,21H2,1-3H3
InChIKeyHIXSPHFEBXZLSX-UHFFFAOYSA-N
XLogP7.13
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.59
LogP ≤ 57.13
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

[4-[3-(benzylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 4-ethylbenzoate
CID 3349532
methyl 4-[3-[[4-(dimethylamino)phenyl]methylamino]imidazo[1,2-a]pyridin-2-yl]benzoate
CID 11003904
4-[3-[(4-methoxyphenyl)methylamino]imidazo[1,2-a]pyridin-2-yl]phenol
CID 858017
1-[4-[4-[3-(benzylamino)imidazo[1,2-a]pyridin-2-yl]phenyl]piperazin-1-yl]ethanone
CID 164835750
[3-[3-(benzylamino)-8-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 4-phenylbenzoate
CID 42743727
methyl 4-(3-anilinoimidazo[1,2-a]pyridin-2-yl)benzoate
CID 164601102
[2-[3-(benzylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] benzoate
CID 3593940
phenyl 4-tert-butylbenzoate
CID 733785
4-butyl-N-[2-(4-methoxyphenyl)imidazo[1,2-a]pyridin-3-yl]benzamide
CID 42693948
N-[(3-chlorophenyl)methyl]-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-amine
CID 59402651
N-[2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]-4-ethylbenzamide
CID 42881568
[3-[3-(tert-butylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3,5-bis(trifluoromethyl)benzoate
CID 4042450

Frequently Asked Questions

What is the IUPAC name of [4-[3-(benzylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 4-tert-butylbenzoate?
The IUPAC name of [4-[3-(benzylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 4-tert-butylbenzoate (CID 42743708) is [4-[3-(benzylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 4-tert-butylbenzoate.
What is the SMILES notation for [4-[3-(benzylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 4-tert-butylbenzoate?
The canonical SMILES for [4-[3-(benzylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 4-tert-butylbenzoate is CC(C)(C)c1ccc(C(=O)Oc2ccc(-c3nc4ccccn4c3NCc3ccccc3)cc2)cc1.
What is the InChIKey of [4-[3-(benzylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 4-tert-butylbenzoate?
The InChIKey is HIXSPHFEBXZLSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N3O2/c1-31(2,3)25-16-12-24(13-17-25)30(35)36-26-18-14-23(15-19-26)28-29(32-21-22-9-5-4-6-10-22)34-20-8-7-11-27(34)33-28/h4-20,32H,21H2,1-3H3.
What are the key properties of [4-[3-(benzylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 4-tert-butylbenzoate?
[4-[3-(benzylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 4-tert-butylbenzoate has a molecular weight of 475.59 g/mol, XLogP of 7.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(benzylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 4-tert-butylbenzoate is sourced from PubChem (CID 42743708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).