[2-[6-bromo-3-(cyclohexylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 4-butylbenzoate

C30H32BrN3O2 — CID 42658953

IUPAC[2-[6-bromo-3-(cyclohexylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 4-butylbenzoate
SMILESCCCCc1ccc(C(=O)Oc2ccccc2-c2nc3ccc(Br)cn3c2NC2CCCCC2)cc1
InChIInChI=1S/C30H32BrN3O2/c1-2-3-9-21-14-16-22(17-15-21)30(35)36-26-13-8-7-12-25(26)28-29(32-24-10-5-4-6-11-24)34-20-23(31)18-19-27(34)33-28/h7-8,12-20,24,32H,2-6,9-11H2,1H3
InChIKeyGRJWYHSFZYATCN-UHFFFAOYSA-N
MW546.51 g/mol
LogP8.07
Rot. Bonds8

About [2-[6-bromo-3-(cyclohexylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 4-butylbenzoate

[2-[6-bromo-3-(cyclohexylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 4-butylbenzoate (PubChem CID 42658953) has the molecular formula C30H32BrN3O2 and a molecular weight of 546.51 g/mol. Its IUPAC name is [2-[6-bromo-3-(cyclohexylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 4-butylbenzoate.

Molecular Properties

Compound Name[2-[6-bromo-3-(cyclohexylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 4-butylbenzoate
PubChem CID42658953
Molecular FormulaC30H32BrN3O2
Molecular Weight546.51 g/mol
Exact Mass545.17
IUPAC Name[2-[6-bromo-3-(cyclohexylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 4-butylbenzoate
SMILESCCCCc1ccc(C(=O)Oc2ccccc2-c2nc3ccc(Br)cn3c2NC2CCCCC2)cc1
InChIInChI=1S/C30H32BrN3O2/c1-2-3-9-21-14-16-22(17-15-21)30(35)36-26-13-8-7-12-25(26)28-29(32-24-10-5-4-6-11-24)34-20-23(31)18-19-27(34)33-28/h7-8,12-20,24,32H,2-6,9-11H2,1H3
InChIKeyGRJWYHSFZYATCN-UHFFFAOYSA-N
XLogP8.07
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.51
LogP ≤ 58.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[6-bromo-3-(cyclohexylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 4-butylbenzoate?
The IUPAC name of [2-[6-bromo-3-(cyclohexylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 4-butylbenzoate (CID 42658953) is [2-[6-bromo-3-(cyclohexylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 4-butylbenzoate.
What is the SMILES notation for [2-[6-bromo-3-(cyclohexylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 4-butylbenzoate?
The canonical SMILES for [2-[6-bromo-3-(cyclohexylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 4-butylbenzoate is CCCCc1ccc(C(=O)Oc2ccccc2-c2nc3ccc(Br)cn3c2NC2CCCCC2)cc1.
What is the InChIKey of [2-[6-bromo-3-(cyclohexylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 4-butylbenzoate?
The InChIKey is GRJWYHSFZYATCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32BrN3O2/c1-2-3-9-21-14-16-22(17-15-21)30(35)36-26-13-8-7-12-25(26)28-29(32-24-10-5-4-6-11-24)34-20-23(31)18-19-27(34)33-28/h7-8,12-20,24,32H,2-6,9-11H2,1H3.
What are the key properties of [2-[6-bromo-3-(cyclohexylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 4-butylbenzoate?
[2-[6-bromo-3-(cyclohexylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 4-butylbenzoate has a molecular weight of 546.51 g/mol, XLogP of 8.07, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[6-bromo-3-(cyclohexylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 4-butylbenzoate is sourced from PubChem (CID 42658953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).