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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Related Compounds

6-bromo-2-ethyl-3-(piperidin-4-ylmethyl)imidazo[4,5-b]pyridine
CID 82151054
6-bromo-2-butyl-3-ethylpyrido[2,3-d]pyrimidin-4-one;6-methyl-1,4-diazepane
CID 156721310
2-butyl-3-ethylimidazo[4,5-b]pyridine
CID 150562237
6-bromo-2-(2-chloroethyl)-3-(2-methylpropyl)imidazo[4,5-b]pyridine
CID 79302094
3-[6-bromo-2-(2-chloroethyl)imidazo[4,5-b]pyridin-3-yl]-N,N-diethylpropan-1-amine
CID 79280592
6-bromo-2-(2-chloroethyl)-3-(3-ethoxypropyl)imidazo[4,5-b]pyridine
CID 79302095
3-(2-butyl-6-methylimidazo[4,5-b]pyridin-3-yl)propan-1-amine
CID 82061543
6-bromo-3-ethyl-2-[(1S)-1-(4-methyl-1,4-diazepan-1-yl)butyl]imidazo[4,5-b]pyridine
CID 146328263
6-bromo-2-(2-chloroethyl)-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]imidazo[4,5-b]pyridine
CID 106303086
6-bromo-2-(2-chloroethyl)-3-(2-cyclopentylethyl)imidazo[4,5-b]pyridine
CID 79302391
6-bromo-2-(chloromethyl)-3-(3-propoxypropyl)imidazo[4,5-b]pyridine
CID 82944313
6-bromo-2-(2-chloroethyl)-3-(3-methyl-2-propan-2-ylbutyl)imidazo[4,5-b]pyridine
CID 102906922

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).