[2-[3-(benzylamino)-8-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 3,5-dimethoxybenzoate

C30H27N3O4 — CID 3994721

IUPAC[2-[3-(benzylamino)-8-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 3,5-dimethoxybenzoate
SMILESCOc1cc(OC)cc(C(=O)Oc2ccccc2-c2nc3c(C)cccn3c2NCc2ccccc2)c1
InChIInChI=1S/C30H27N3O4/c1-20-10-9-15-33-28(20)32-27(29(33)31-19-21-11-5-4-6-12-21)25-13-7-8-14-26(25)37-30(34)22-16-23(35-2)18-24(17-22)36-3/h4-18,31H,19H2,1-3H3
InChIKeyKEHBMCLYUYHXGZ-UHFFFAOYSA-N
MW493.56 g/mol
LogP6.16
Rot. Bonds8

About [2-[3-(benzylamino)-8-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 3,5-dimethoxybenzoate

[2-[3-(benzylamino)-8-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 3,5-dimethoxybenzoate (PubChem CID 3994721) has the molecular formula C30H27N3O4 and a molecular weight of 493.56 g/mol. Its IUPAC name is [2-[3-(benzylamino)-8-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 3,5-dimethoxybenzoate.

Molecular Properties

Compound Name[2-[3-(benzylamino)-8-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 3,5-dimethoxybenzoate
PubChem CID3994721
Molecular FormulaC30H27N3O4
Molecular Weight493.56 g/mol
Exact Mass493.20
IUPAC Name[2-[3-(benzylamino)-8-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 3,5-dimethoxybenzoate
SMILESCOc1cc(OC)cc(C(=O)Oc2ccccc2-c2nc3c(C)cccn3c2NCc2ccccc2)c1
InChIInChI=1S/C30H27N3O4/c1-20-10-9-15-33-28(20)32-27(29(33)31-19-21-11-5-4-6-12-21)25-13-7-8-14-26(25)37-30(34)22-16-23(35-2)18-24(17-22)36-3/h4-18,31H,19H2,1-3H3
InChIKeyKEHBMCLYUYHXGZ-UHFFFAOYSA-N
XLogP6.16
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.56
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-[3-(benzylamino)-8-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 2-methoxybenzoate
CID 3997507
[2-[3-(benzylamino)-8-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 2,2-dimethylpropanoate
CID 42743732
[2-[3-(benzylamino)-8-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 2-phenylmethoxyacetate
CID 3997505
[3-[3-(benzylamino)-8-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 4-phenylbenzoate
CID 42743727
N-benzyl-8-methyl-2-(2-methylphenyl)imidazo[1,2-a]pyridin-3-amine
CID 808812
[2-[3-(benzylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] benzoate
CID 3593940
N-benzyl-2-(2-methylphenyl)-8-phenylmethoxyimidazo[1,2-a]pyridin-3-amine
CID 3532130
[3-[3-(benzylamino)-8-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 2-chloropropanoate
CID 3899423
4-O-[3-[3-(benzylamino)-8-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 1-O-ethyl butanedioate
CID 4990255
[3-[3-(benzylamino)-8-methylimidazo[1,2-a]pyridin-2-yl]phenyl] (E)-3-phenylprop-2-enoate
CID 6050171
[3-[3-(benzylamino)-8-methylimidazo[1,2-a]pyridin-2-yl]phenyl] heptanoate
CID 4253763
[2-[3-(benzylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 4-methyl-3-nitrobenzoate
CID 42743449

Frequently Asked Questions

What is the IUPAC name of [2-[3-(benzylamino)-8-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 3,5-dimethoxybenzoate?
The IUPAC name of [2-[3-(benzylamino)-8-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 3,5-dimethoxybenzoate (CID 3994721) is [2-[3-(benzylamino)-8-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 3,5-dimethoxybenzoate.
What is the SMILES notation for [2-[3-(benzylamino)-8-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 3,5-dimethoxybenzoate?
The canonical SMILES for [2-[3-(benzylamino)-8-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 3,5-dimethoxybenzoate is COc1cc(OC)cc(C(=O)Oc2ccccc2-c2nc3c(C)cccn3c2NCc2ccccc2)c1.
What is the InChIKey of [2-[3-(benzylamino)-8-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 3,5-dimethoxybenzoate?
The InChIKey is KEHBMCLYUYHXGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N3O4/c1-20-10-9-15-33-28(20)32-27(29(33)31-19-21-11-5-4-6-12-21)25-13-7-8-14-26(25)37-30(34)22-16-23(35-2)18-24(17-22)36-3/h4-18,31H,19H2,1-3H3.
What are the key properties of [2-[3-(benzylamino)-8-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 3,5-dimethoxybenzoate?
[2-[3-(benzylamino)-8-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 3,5-dimethoxybenzoate has a molecular weight of 493.56 g/mol, XLogP of 6.16, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(benzylamino)-8-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 3,5-dimethoxybenzoate is sourced from PubChem (CID 3994721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).