6-bromo-2-butyl-3-ethylimidazo[4,5-b]pyridine;1,4-diazepane

C17H28BrN5 — CID 153396658

IUPAC6-bromo-2-butyl-3-ethylimidazo[4,5-b]pyridine;1,4-diazepane
SMILESC1CNCCNC1.CCCCc1nc2cc(Br)cnc2n1CC
InChIInChI=1S/C12H16BrN3.C5H12N2/c1-3-5-6-11-15-10-7-9(13)8-14-12(10)16(11)4-2;1-2-6-4-5-7-3-1/h7-8H,3-6H2,1-2H3;6-7H,1-5H2
InChIKeyXWVIOZRAMHQUJE-UHFFFAOYSA-N
MW382.35 g/mol
LogP3.13
Rot. Bonds4

About 6-bromo-2-butyl-3-ethylimidazo[4,5-b]pyridine;1,4-diazepane

6-bromo-2-butyl-3-ethylimidazo[4,5-b]pyridine;1,4-diazepane (PubChem CID 153396658) has the molecular formula C17H28BrN5 and a molecular weight of 382.35 g/mol. Its IUPAC name is 6-bromo-2-butyl-3-ethylimidazo[4,5-b]pyridine;1,4-diazepane.

Molecular Properties

Compound Name6-bromo-2-butyl-3-ethylimidazo[4,5-b]pyridine;1,4-diazepane
PubChem CID153396658
Molecular FormulaC17H28BrN5
Molecular Weight382.35 g/mol
Exact Mass381.15
IUPAC Name6-bromo-2-butyl-3-ethylimidazo[4,5-b]pyridine;1,4-diazepane
SMILESC1CNCCNC1.CCCCc1nc2cc(Br)cnc2n1CC
InChIInChI=1S/C12H16BrN3.C5H12N2/c1-3-5-6-11-15-10-7-9(13)8-14-12(10)16(11)4-2;1-2-6-4-5-7-3-1/h7-8H,3-6H2,1-2H3;6-7H,1-5H2
InChIKeyXWVIOZRAMHQUJE-UHFFFAOYSA-N
XLogP3.13
TPSA54.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.35
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-butyl-3-ethylimidazo[4,5-b]pyridine;1,4-diazepane?
The IUPAC name of 6-bromo-2-butyl-3-ethylimidazo[4,5-b]pyridine;1,4-diazepane (CID 153396658) is 6-bromo-2-butyl-3-ethylimidazo[4,5-b]pyridine;1,4-diazepane.
What is the SMILES notation for 6-bromo-2-butyl-3-ethylimidazo[4,5-b]pyridine;1,4-diazepane?
The canonical SMILES for 6-bromo-2-butyl-3-ethylimidazo[4,5-b]pyridine;1,4-diazepane is C1CNCCNC1.CCCCc1nc2cc(Br)cnc2n1CC.
What is the InChIKey of 6-bromo-2-butyl-3-ethylimidazo[4,5-b]pyridine;1,4-diazepane?
The InChIKey is XWVIOZRAMHQUJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3.C5H12N2/c1-3-5-6-11-15-10-7-9(13)8-14-12(10)16(11)4-2;1-2-6-4-5-7-3-1/h7-8H,3-6H2,1-2H3;6-7H,1-5H2.
What are the key properties of 6-bromo-2-butyl-3-ethylimidazo[4,5-b]pyridine;1,4-diazepane?
6-bromo-2-butyl-3-ethylimidazo[4,5-b]pyridine;1,4-diazepane has a molecular weight of 382.35 g/mol, XLogP of 3.13, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-butyl-3-ethylimidazo[4,5-b]pyridine;1,4-diazepane is sourced from PubChem (CID 153396658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).