[2-(azepan-1-yl)-2-oxoethyl] 3H-benzimidazole-5-carboxylate

C16H19N3O3 — CID 23744569

IUPAC[2-(azepan-1-yl)-2-oxoethyl] 3H-benzimidazole-5-carboxylate
SMILESO=C(OCC(=O)N1CCCCCC1)c1ccc2nc[nH]c2c1
InChIInChI=1S/C16H19N3O3/c20-15(19-7-3-1-2-4-8-19)10-22-16(21)12-5-6-13-14(9-12)18-11-17-13/h5-6,9,11H,1-4,7-8,10H2,(H,17,18)
InChIKeyJGXHNDOCASIMGG-UHFFFAOYSA-N
MW301.35 g/mol
LogP2.12
Rot. Bonds3

About [2-(azepan-1-yl)-2-oxoethyl] 3H-benzimidazole-5-carboxylate

[2-(azepan-1-yl)-2-oxoethyl] 3H-benzimidazole-5-carboxylate (PubChem CID 23744569) has the molecular formula C16H19N3O3 and a molecular weight of 301.35 g/mol. Its IUPAC name is [2-(azepan-1-yl)-2-oxoethyl] 3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Name[2-(azepan-1-yl)-2-oxoethyl] 3H-benzimidazole-5-carboxylate
PubChem CID23744569
Molecular FormulaC16H19N3O3
Molecular Weight301.35 g/mol
Exact Mass301.14
IUPAC Name[2-(azepan-1-yl)-2-oxoethyl] 3H-benzimidazole-5-carboxylate
SMILESO=C(OCC(=O)N1CCCCCC1)c1ccc2nc[nH]c2c1
InChIInChI=1S/C16H19N3O3/c20-15(19-7-3-1-2-4-8-19)10-22-16(21)12-5-6-13-14(9-12)18-11-17-13/h5-6,9,11H,1-4,7-8,10H2,(H,17,18)
InChIKeyJGXHNDOCASIMGG-UHFFFAOYSA-N
XLogP2.12
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl] 3H-benzimidazole-5-carboxylate
CID 23744555
[2-(azepan-1-yl)-2-oxoethyl] benzoate
CID 2357110
[2-(azepan-1-yl)-2-oxoethyl] 3-bromobenzoate
CID 23990780
1-(3H-benzimidazol-5-yl)-2-piperidin-1-ylethanone
CID 82052590
1-[4-(3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]-2-(2-ethoxyphenoxy)ethanone
CID 108546406
1-[4-(3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]-2-(2-methoxyphenoxy)ethanone
CID 108547374
(2-oxo-2-pyrrolidin-1-ylethyl) 4-fluorobenzoate
CID 2371316
(2-oxo-2-pyrrolidin-1-ylethyl) 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate
CID 23971813
(2-oxo-2-pyrrolidin-1-ylethyl) 1-methylbenzimidazole-5-carboxylate
CID 75388003
(2-oxo-2-piperidin-1-ylethyl) 4-amino-3-chlorobenzoate
CID 78997712
(2-oxo-2-pyrrolidin-1-ylethyl) 2-chloropyridine-4-carboxylate
CID 23773721
N-piperidin-1-yl-3H-benzimidazole-5-carboxamide
CID 69436503

Frequently Asked Questions

What is the IUPAC name of [2-(azepan-1-yl)-2-oxoethyl] 3H-benzimidazole-5-carboxylate?
The IUPAC name of [2-(azepan-1-yl)-2-oxoethyl] 3H-benzimidazole-5-carboxylate (CID 23744569) is [2-(azepan-1-yl)-2-oxoethyl] 3H-benzimidazole-5-carboxylate.
What is the SMILES notation for [2-(azepan-1-yl)-2-oxoethyl] 3H-benzimidazole-5-carboxylate?
The canonical SMILES for [2-(azepan-1-yl)-2-oxoethyl] 3H-benzimidazole-5-carboxylate is O=C(OCC(=O)N1CCCCCC1)c1ccc2nc[nH]c2c1.
What is the InChIKey of [2-(azepan-1-yl)-2-oxoethyl] 3H-benzimidazole-5-carboxylate?
The InChIKey is JGXHNDOCASIMGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3/c20-15(19-7-3-1-2-4-8-19)10-22-16(21)12-5-6-13-14(9-12)18-11-17-13/h5-6,9,11H,1-4,7-8,10H2,(H,17,18).
What are the key properties of [2-(azepan-1-yl)-2-oxoethyl] 3H-benzimidazole-5-carboxylate?
[2-(azepan-1-yl)-2-oxoethyl] 3H-benzimidazole-5-carboxylate has a molecular weight of 301.35 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(azepan-1-yl)-2-oxoethyl] 3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 23744569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).