[2-(azepan-1-yl)-2-oxoethyl] 2-ethyl-1H-imidazole-5-carboxylate

C14H21N3O3 — CID 75395343

IUPAC[2-(azepan-1-yl)-2-oxoethyl] 2-ethyl-1H-imidazole-5-carboxylate
SMILESCCc1ncc(C(=O)OCC(=O)N2CCCCCC2)[nH]1
InChIInChI=1S/C14H21N3O3/c1-2-12-15-9-11(16-12)14(19)20-10-13(18)17-7-5-3-4-6-8-17/h9H,2-8,10H2,1H3,(H,15,16)
InChIKeyDGHZMVFMFMSVRD-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.53
Rot. Bonds4

About [2-(azepan-1-yl)-2-oxoethyl] 2-ethyl-1H-imidazole-5-carboxylate

[2-(azepan-1-yl)-2-oxoethyl] 2-ethyl-1H-imidazole-5-carboxylate (PubChem CID 75395343) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is [2-(azepan-1-yl)-2-oxoethyl] 2-ethyl-1H-imidazole-5-carboxylate.

Molecular Properties

Compound Name[2-(azepan-1-yl)-2-oxoethyl] 2-ethyl-1H-imidazole-5-carboxylate
PubChem CID75395343
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name[2-(azepan-1-yl)-2-oxoethyl] 2-ethyl-1H-imidazole-5-carboxylate
SMILESCCc1ncc(C(=O)OCC(=O)N2CCCCCC2)[nH]1
InChIInChI=1S/C14H21N3O3/c1-2-12-15-9-11(16-12)14(19)20-10-13(18)17-7-5-3-4-6-8-17/h9H,2-8,10H2,1H3,(H,15,16)
InChIKeyDGHZMVFMFMSVRD-UHFFFAOYSA-N
XLogP1.53
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(azepan-1-yl)-2-oxoethyl] 5-aminopyridine-2-carboxylate
CID 81316115
(2-oxo-2-piperidin-1-ylethyl) 3-aminopyrazine-2-carboxylate
CID 2687681
[2-(azepan-1-yl)-2-oxoethyl] 3-aminopyrazine-2-carboxylate
CID 2625779
[2-(azepan-1-yl)-2-oxoethyl] 4-propan-2-ylbenzoate
CID 23935201
(2-oxo-2-piperidin-1-ylethyl) 5,6-dichloropyridine-3-carboxylate
CID 4112626
[2-(azepan-1-yl)-2-oxoethyl] benzoate
CID 2357110
(2-oxo-2-piperidin-1-ylethyl) propanoate
CID 57259337
(2-oxo-2-pyrrolidin-1-ylethyl) 4-methylbenzoate;propane
CID 145271189
(2-oxo-2-piperidin-1-ylethyl) 2,4-dioxo-1H-pyrimidine-5-carboxylate
CID 2104794
(2-oxo-2-piperidin-1-ylethyl) 5-ethyl-1-pyridin-2-ylpyrazole-4-carboxylate
CID 55648945
(2-oxo-2-piperidin-1-ylethyl) 7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 55737699
(2-oxo-2-pyrrolidin-1-ylethyl) 4-fluorobenzoate
CID 2371316

Frequently Asked Questions

What is the IUPAC name of [2-(azepan-1-yl)-2-oxoethyl] 2-ethyl-1H-imidazole-5-carboxylate?
The IUPAC name of [2-(azepan-1-yl)-2-oxoethyl] 2-ethyl-1H-imidazole-5-carboxylate (CID 75395343) is [2-(azepan-1-yl)-2-oxoethyl] 2-ethyl-1H-imidazole-5-carboxylate.
What is the SMILES notation for [2-(azepan-1-yl)-2-oxoethyl] 2-ethyl-1H-imidazole-5-carboxylate?
The canonical SMILES for [2-(azepan-1-yl)-2-oxoethyl] 2-ethyl-1H-imidazole-5-carboxylate is CCc1ncc(C(=O)OCC(=O)N2CCCCCC2)[nH]1.
What is the InChIKey of [2-(azepan-1-yl)-2-oxoethyl] 2-ethyl-1H-imidazole-5-carboxylate?
The InChIKey is DGHZMVFMFMSVRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-2-12-15-9-11(16-12)14(19)20-10-13(18)17-7-5-3-4-6-8-17/h9H,2-8,10H2,1H3,(H,15,16).
What are the key properties of [2-(azepan-1-yl)-2-oxoethyl] 2-ethyl-1H-imidazole-5-carboxylate?
[2-(azepan-1-yl)-2-oxoethyl] 2-ethyl-1H-imidazole-5-carboxylate has a molecular weight of 279.34 g/mol, XLogP of 1.53, 4 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] 2-ethyl-1H-imidazole-5-carboxylate is sourced from PubChem (CID 75395343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).