[2-[3-(benzylamino)-6-bromoimidazo[1,2-a]pyridin-2-yl]phenyl] butanoate

C24H22BrN3O2 — CID 4221332

IUPAC[2-[3-(benzylamino)-6-bromoimidazo[1,2-a]pyridin-2-yl]phenyl] butanoate
SMILESCCCC(=O)Oc1ccccc1-c1nc2ccc(Br)cn2c1NCc1ccccc1
InChIInChI=1S/C24H22BrN3O2/c1-2-8-22(29)30-20-12-7-6-11-19(20)23-24(26-15-17-9-4-3-5-10-17)28-16-18(25)13-14-21(28)27-23/h3-7,9-14,16,26H,2,8,15H2,1H3
InChIKeyOOCOTCLPMSQWKO-UHFFFAOYSA-N
MW464.36 g/mol
LogP6.08
Rot. Bonds7

About [2-[3-(benzylamino)-6-bromoimidazo[1,2-a]pyridin-2-yl]phenyl] butanoate

[2-[3-(benzylamino)-6-bromoimidazo[1,2-a]pyridin-2-yl]phenyl] butanoate (PubChem CID 4221332) has the molecular formula C24H22BrN3O2 and a molecular weight of 464.36 g/mol. Its IUPAC name is [2-[3-(benzylamino)-6-bromoimidazo[1,2-a]pyridin-2-yl]phenyl] butanoate.

Molecular Properties

Compound Name[2-[3-(benzylamino)-6-bromoimidazo[1,2-a]pyridin-2-yl]phenyl] butanoate
PubChem CID4221332
Molecular FormulaC24H22BrN3O2
Molecular Weight464.36 g/mol
Exact Mass463.09
IUPAC Name[2-[3-(benzylamino)-6-bromoimidazo[1,2-a]pyridin-2-yl]phenyl] butanoate
SMILESCCCC(=O)Oc1ccccc1-c1nc2ccc(Br)cn2c1NCc1ccccc1
InChIInChI=1S/C24H22BrN3O2/c1-2-8-22(29)30-20-12-7-6-11-19(20)23-24(26-15-17-9-4-3-5-10-17)28-16-18(25)13-14-21(28)27-23/h3-7,9-14,16,26H,2,8,15H2,1H3
InChIKeyOOCOTCLPMSQWKO-UHFFFAOYSA-N
XLogP6.08
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.36
LogP ≤ 56.08
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)-6-bromoimidazo[1,2-a]pyridin-2-yl]phenyl] naphthalene-2-carboxylate
CID 4659842
N-benzyl-6-chloro-2-(2-methoxyphenyl)imidazo[1,2-a]pyridin-3-amine
CID 5212079
ethyl 2-[[6-bromo-2-[3-methoxy-4-(2-phenylmethoxyacetyl)oxyphenyl]imidazo[1,2-a]pyridin-3-yl]amino]acetate
CID 42742881
[2-[3-(benzylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 2-bromobenzoate
CID 42743451
2-[6-bromo-3-[(3-chlorophenyl)methylamino]imidazo[1,2-a]pyridin-2-yl]phenol
CID 24821711
[2-[3-(benzylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] benzoate
CID 3593940
[2-[6-bromo-3-(cyclohexylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 4-butylbenzoate
CID 42658953
[2-(benzylamino)-3-bromophenyl] butanoate
CID 66718452
[2-[3-(benzylamino)-8-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 2-phenylmethoxyacetate
CID 3997505
[2-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3-phenylpropanoate
CID 3488130
ethyl 2-[[6-bromo-2-(4-hydroxyphenyl)imidazo[1,2-a]pyridin-3-yl]amino]acetate
CID 5099661
[2-[3-(benzylamino)-8-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 2,2-dimethylpropanoate
CID 42743732

Frequently Asked Questions

What is the IUPAC name of [2-[3-(benzylamino)-6-bromoimidazo[1,2-a]pyridin-2-yl]phenyl] butanoate?
The IUPAC name of [2-[3-(benzylamino)-6-bromoimidazo[1,2-a]pyridin-2-yl]phenyl] butanoate (CID 4221332) is [2-[3-(benzylamino)-6-bromoimidazo[1,2-a]pyridin-2-yl]phenyl] butanoate.
What is the SMILES notation for [2-[3-(benzylamino)-6-bromoimidazo[1,2-a]pyridin-2-yl]phenyl] butanoate?
The canonical SMILES for [2-[3-(benzylamino)-6-bromoimidazo[1,2-a]pyridin-2-yl]phenyl] butanoate is CCCC(=O)Oc1ccccc1-c1nc2ccc(Br)cn2c1NCc1ccccc1.
What is the InChIKey of [2-[3-(benzylamino)-6-bromoimidazo[1,2-a]pyridin-2-yl]phenyl] butanoate?
The InChIKey is OOCOTCLPMSQWKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrN3O2/c1-2-8-22(29)30-20-12-7-6-11-19(20)23-24(26-15-17-9-4-3-5-10-17)28-16-18(25)13-14-21(28)27-23/h3-7,9-14,16,26H,2,8,15H2,1H3.
What are the key properties of [2-[3-(benzylamino)-6-bromoimidazo[1,2-a]pyridin-2-yl]phenyl] butanoate?
[2-[3-(benzylamino)-6-bromoimidazo[1,2-a]pyridin-2-yl]phenyl] butanoate has a molecular weight of 464.36 g/mol, XLogP of 6.08, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(benzylamino)-6-bromoimidazo[1,2-a]pyridin-2-yl]phenyl] butanoate is sourced from PubChem (CID 4221332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).