(6-bromoimidazo[1,2-a]pyridin-2-yl)-[4-[3-(dibutylamino)propoxy]phenyl]methanone;dihydrochloride

C25H34BrCl2N3O2 — CID 14097109

IUPAC(6-bromoimidazo[1,2-a]pyridin-2-yl)-[4-[3-(dibutylamino)propoxy]phenyl]methanone;dihydrochloride
SMILESCCCCN(CCCC)CCCOc1ccc(C(=O)c2cn3cc(Br)ccc3n2)cc1.Cl.Cl
InChIInChI=1S/C25H32BrN3O2.2ClH/c1-3-5-14-28(15-6-4-2)16-7-17-31-22-11-8-20(9-12-22)25(30)23-19-29-18-21(26)10-13-24(29)27-23;;/h8-13,18-19H,3-7,14-17H2,1-2H3;2*1H
InChIKeyLGBXVVVSTLMSHH-UHFFFAOYSA-N
MW559.38 g/mol
LogP6.84
Rot. Bonds13

About (6-bromoimidazo[1,2-a]pyridin-2-yl)-[4-[3-(dibutylamino)propoxy]phenyl]methanone;dihydrochloride

(6-bromoimidazo[1,2-a]pyridin-2-yl)-[4-[3-(dibutylamino)propoxy]phenyl]methanone;dihydrochloride (PubChem CID 14097109) has the molecular formula C25H34BrCl2N3O2 and a molecular weight of 559.38 g/mol. Its IUPAC name is (6-bromoimidazo[1,2-a]pyridin-2-yl)-[4-[3-(dibutylamino)propoxy]phenyl]methanone;dihydrochloride.

Molecular Properties

Compound Name(6-bromoimidazo[1,2-a]pyridin-2-yl)-[4-[3-(dibutylamino)propoxy]phenyl]methanone;dihydrochloride
PubChem CID14097109
Molecular FormulaC25H34BrCl2N3O2
Molecular Weight559.38 g/mol
Exact Mass557.12
IUPAC Name(6-bromoimidazo[1,2-a]pyridin-2-yl)-[4-[3-(dibutylamino)propoxy]phenyl]methanone;dihydrochloride
SMILESCCCCN(CCCC)CCCOc1ccc(C(=O)c2cn3cc(Br)ccc3n2)cc1.Cl.Cl
InChIInChI=1S/C25H32BrN3O2.2ClH/c1-3-5-14-28(15-6-4-2)16-7-17-31-22-11-8-20(9-12-22)25(30)23-19-29-18-21(26)10-13-24(29)27-23;;/h8-13,18-19H,3-7,14-17H2,1-2H3;2*1H
InChIKeyLGBXVVVSTLMSHH-UHFFFAOYSA-N
XLogP6.84
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.38
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6-bromoimidazo[1,2-a]pyridin-2-yl)-[4-[3-(dibutylamino)propoxy]phenyl]methanone;dihydrochloride?
The IUPAC name of (6-bromoimidazo[1,2-a]pyridin-2-yl)-[4-[3-(dibutylamino)propoxy]phenyl]methanone;dihydrochloride (CID 14097109) is (6-bromoimidazo[1,2-a]pyridin-2-yl)-[4-[3-(dibutylamino)propoxy]phenyl]methanone;dihydrochloride.
What is the SMILES notation for (6-bromoimidazo[1,2-a]pyridin-2-yl)-[4-[3-(dibutylamino)propoxy]phenyl]methanone;dihydrochloride?
The canonical SMILES for (6-bromoimidazo[1,2-a]pyridin-2-yl)-[4-[3-(dibutylamino)propoxy]phenyl]methanone;dihydrochloride is CCCCN(CCCC)CCCOc1ccc(C(=O)c2cn3cc(Br)ccc3n2)cc1.Cl.Cl.
What is the InChIKey of (6-bromoimidazo[1,2-a]pyridin-2-yl)-[4-[3-(dibutylamino)propoxy]phenyl]methanone;dihydrochloride?
The InChIKey is LGBXVVVSTLMSHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32BrN3O2.2ClH/c1-3-5-14-28(15-6-4-2)16-7-17-31-22-11-8-20(9-12-22)25(30)23-19-29-18-21(26)10-13-24(29)27-23;;/h8-13,18-19H,3-7,14-17H2,1-2H3;2*1H.
What are the key properties of (6-bromoimidazo[1,2-a]pyridin-2-yl)-[4-[3-(dibutylamino)propoxy]phenyl]methanone;dihydrochloride?
(6-bromoimidazo[1,2-a]pyridin-2-yl)-[4-[3-(dibutylamino)propoxy]phenyl]methanone;dihydrochloride has a molecular weight of 559.38 g/mol, XLogP of 6.84, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromoimidazo[1,2-a]pyridin-2-yl)-[4-[3-(dibutylamino)propoxy]phenyl]methanone;dihydrochloride is sourced from PubChem (CID 14097109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).