[2-[3-(benzylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 2-bromobenzoate

C28H22BrN3O2 — CID 42743451

IUPAC[2-[3-(benzylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 2-bromobenzoate
SMILESCc1ccn2c(NCc3ccccc3)c(-c3ccccc3OC(=O)c3ccccc3Br)nc2c1
InChIInChI=1S/C28H22BrN3O2/c1-19-15-16-32-25(17-19)31-26(27(32)30-18-20-9-3-2-4-10-20)22-12-6-8-14-24(22)34-28(33)21-11-5-7-13-23(21)29/h2-17,30H,18H2,1H3
InChIKeyARNSHINWMLBDPH-UHFFFAOYSA-N
MW512.41 g/mol
LogP6.90
Rot. Bonds6

About [2-[3-(benzylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 2-bromobenzoate

[2-[3-(benzylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 2-bromobenzoate (PubChem CID 42743451) has the molecular formula C28H22BrN3O2 and a molecular weight of 512.41 g/mol. Its IUPAC name is [2-[3-(benzylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 2-bromobenzoate.

Molecular Properties

Compound Name[2-[3-(benzylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 2-bromobenzoate
PubChem CID42743451
Molecular FormulaC28H22BrN3O2
Molecular Weight512.41 g/mol
Exact Mass511.09
IUPAC Name[2-[3-(benzylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 2-bromobenzoate
SMILESCc1ccn2c(NCc3ccccc3)c(-c3ccccc3OC(=O)c3ccccc3Br)nc2c1
InChIInChI=1S/C28H22BrN3O2/c1-19-15-16-32-25(17-19)31-26(27(32)30-18-20-9-3-2-4-10-20)22-12-6-8-14-24(22)34-28(33)21-11-5-7-13-23(21)29/h2-17,30H,18H2,1H3
InChIKeyARNSHINWMLBDPH-UHFFFAOYSA-N
XLogP6.90
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.41
LogP ≤ 56.90
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

[2-[3-(benzylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] benzoate
CID 3593940
[2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 2-bromobenzoate
CID 3926243
[2-[3-(benzylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 2-chloro-4-nitrobenzoate
CID 42743446
[2-[3-(benzylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 4-methyl-3-nitrobenzoate
CID 42743449
2-[3-(benzylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenol
CID 809543
[2-[3-(benzylamino)-8-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 2-methoxybenzoate
CID 3997507
[2-[3-(benzylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 4-nitrobenzenesulfonate
CID 4000156
[2-[3-(benzylamino)-6-bromoimidazo[1,2-a]pyridin-2-yl]phenyl] naphthalene-2-carboxylate
CID 4659842
[3-[3-(benzylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 3-chloro-2,2-dimethylpropanoate
CID 3931184
[2-[3-(benzylamino)-6-bromoimidazo[1,2-a]pyridin-2-yl]phenyl] butanoate
CID 4221332
[3-[3-(benzylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 3-phenylprop-2-enoate
CID 4637314
[2-[3-(benzylamino)-8-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 3,5-dimethoxybenzoate
CID 3994721

Frequently Asked Questions

What is the IUPAC name of [2-[3-(benzylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 2-bromobenzoate?
The IUPAC name of [2-[3-(benzylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 2-bromobenzoate (CID 42743451) is [2-[3-(benzylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 2-bromobenzoate.
What is the SMILES notation for [2-[3-(benzylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 2-bromobenzoate?
The canonical SMILES for [2-[3-(benzylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 2-bromobenzoate is Cc1ccn2c(NCc3ccccc3)c(-c3ccccc3OC(=O)c3ccccc3Br)nc2c1.
What is the InChIKey of [2-[3-(benzylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 2-bromobenzoate?
The InChIKey is ARNSHINWMLBDPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22BrN3O2/c1-19-15-16-32-25(17-19)31-26(27(32)30-18-20-9-3-2-4-10-20)22-12-6-8-14-24(22)34-28(33)21-11-5-7-13-23(21)29/h2-17,30H,18H2,1H3.
What are the key properties of [2-[3-(benzylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 2-bromobenzoate?
[2-[3-(benzylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 2-bromobenzoate has a molecular weight of 512.41 g/mol, XLogP of 6.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(benzylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 2-bromobenzoate is sourced from PubChem (CID 42743451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).