2-[3-(azepan-1-ium-1-ylmethyl)imidazo[1,2-a]pyridin-2-yl]acetate

C16H21N3O2 — CID 39119524

IUPAC2-[3-(azepan-1-ium-1-ylmethyl)imidazo[1,2-a]pyridin-2-yl]acetate
SMILESO=C([O-])Cc1nc2ccccn2c1C[NH+]1CCCCCC1
InChIInChI=1S/C16H21N3O2/c20-16(21)11-13-14(12-18-8-4-1-2-5-9-18)19-10-6-3-7-15(19)17-13/h3,6-7,10H,1-2,4-5,8-9,11-12H2,(H,20,21)
InChIKeySXJYYYSLCHQMFF-UHFFFAOYSA-N
MW287.36 g/mol
LogP-0.41
Rot. Bonds4

About 2-[3-(azepan-1-ium-1-ylmethyl)imidazo[1,2-a]pyridin-2-yl]acetate

2-[3-(azepan-1-ium-1-ylmethyl)imidazo[1,2-a]pyridin-2-yl]acetate (PubChem CID 39119524) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 2-[3-(azepan-1-ium-1-ylmethyl)imidazo[1,2-a]pyridin-2-yl]acetate.

Molecular Properties

Compound Name2-[3-(azepan-1-ium-1-ylmethyl)imidazo[1,2-a]pyridin-2-yl]acetate
PubChem CID39119524
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name2-[3-(azepan-1-ium-1-ylmethyl)imidazo[1,2-a]pyridin-2-yl]acetate
SMILESO=C([O-])Cc1nc2ccccn2c1C[NH+]1CCCCCC1
InChIInChI=1S/C16H21N3O2/c20-16(21)11-13-14(12-18-8-4-1-2-5-9-18)19-10-6-3-7-15(19)17-13/h3,6-7,10H,1-2,4-5,8-9,11-12H2,(H,20,21)
InChIKeySXJYYYSLCHQMFF-UHFFFAOYSA-N
XLogP-0.41
TPSA61.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 5-0.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)imidazo[1,2-a]pyridin-2-yl]acetate
CID 39119612
1-[(2-propan-2-ylimidazo[1,2-a]pyridin-3-yl)methyl]piperidin-1-ium-4-carboxylate
CID 39146514
1-[[2-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperidin-1-ium-4-carboxylate
CID 7023786
2-[3-[(4-methylpiperazin-1-yl)methyl]imidazo[1,2-a]pyridin-2-yl]acetic acid
CID 82028866
2-[3-(morpholin-4-ylmethyl)imidazo[1,2-a]pyridin-2-yl]acetic acid
CID 82028868
2-(4-chlorophenyl)-3-(piperazine-1,4-diium-1-ylmethyl)imidazo[1,2-a]pyridine
CID 7015422
2-(4-fluorophenyl)-3-(piperazine-1,4-diium-1-ylmethyl)imidazo[1,2-a]pyridine
CID 7015438
3-[(dimethylamino)methyl]imidazo[1,2-a]pyridine-2-carboxylic acid
CID 39121627
2-[[3-(2-phenylethynyl)imidazo[1,2-a]pyridin-2-yl]methoxy]acetate
CID 140678681
sodium 2-[[3-(2-phenylethynyl)imidazo[1,2-a]pyridin-2-yl]methoxy]acetate
CID 73052926
1-(2-ethylimidazo[1,2-a]pyridin-3-yl)ethanone
CID 76849304
N-(2-benzylimidazo[1,2-a]pyridin-3-yl)cyclobutanecarboxamide
CID 42694317

Frequently Asked Questions

What is the IUPAC name of 2-[3-(azepan-1-ium-1-ylmethyl)imidazo[1,2-a]pyridin-2-yl]acetate?
The IUPAC name of 2-[3-(azepan-1-ium-1-ylmethyl)imidazo[1,2-a]pyridin-2-yl]acetate (CID 39119524) is 2-[3-(azepan-1-ium-1-ylmethyl)imidazo[1,2-a]pyridin-2-yl]acetate.
What is the SMILES notation for 2-[3-(azepan-1-ium-1-ylmethyl)imidazo[1,2-a]pyridin-2-yl]acetate?
The canonical SMILES for 2-[3-(azepan-1-ium-1-ylmethyl)imidazo[1,2-a]pyridin-2-yl]acetate is O=C([O-])Cc1nc2ccccn2c1C[NH+]1CCCCCC1.
What is the InChIKey of 2-[3-(azepan-1-ium-1-ylmethyl)imidazo[1,2-a]pyridin-2-yl]acetate?
The InChIKey is SXJYYYSLCHQMFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c20-16(21)11-13-14(12-18-8-4-1-2-5-9-18)19-10-6-3-7-15(19)17-13/h3,6-7,10H,1-2,4-5,8-9,11-12H2,(H,20,21).
What are the key properties of 2-[3-(azepan-1-ium-1-ylmethyl)imidazo[1,2-a]pyridin-2-yl]acetate?
2-[3-(azepan-1-ium-1-ylmethyl)imidazo[1,2-a]pyridin-2-yl]acetate has a molecular weight of 287.36 g/mol, XLogP of -0.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(azepan-1-ium-1-ylmethyl)imidazo[1,2-a]pyridin-2-yl]acetate is sourced from PubChem (CID 39119524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).