[2-(azocan-1-yl)-2-oxoethyl] 3-acetamidobenzoate

C18H24N2O4 — CID 17397284

IUPAC[2-(azocan-1-yl)-2-oxoethyl] 3-acetamidobenzoate
SMILESCC(=O)Nc1cccc(C(=O)OCC(=O)N2CCCCCCC2)c1
InChIInChI=1S/C18H24N2O4/c1-14(21)19-16-9-7-8-15(12-16)18(23)24-13-17(22)20-10-5-3-2-4-6-11-20/h7-9,12H,2-6,10-11,13H2,1H3,(H,19,21)
InChIKeyHHOUBOZEVNXSFX-UHFFFAOYSA-N
MW332.40 g/mol
LogP2.59
Rot. Bonds4

About [2-(azocan-1-yl)-2-oxoethyl] 3-acetamidobenzoate

[2-(azocan-1-yl)-2-oxoethyl] 3-acetamidobenzoate (PubChem CID 17397284) has the molecular formula C18H24N2O4 and a molecular weight of 332.40 g/mol. Its IUPAC name is [2-(azocan-1-yl)-2-oxoethyl] 3-acetamidobenzoate.

Molecular Properties

Compound Name[2-(azocan-1-yl)-2-oxoethyl] 3-acetamidobenzoate
PubChem CID17397284
Molecular FormulaC18H24N2O4
Molecular Weight332.40 g/mol
Exact Mass332.17
IUPAC Name[2-(azocan-1-yl)-2-oxoethyl] 3-acetamidobenzoate
SMILESCC(=O)Nc1cccc(C(=O)OCC(=O)N2CCCCCCC2)c1
InChIInChI=1S/C18H24N2O4/c1-14(21)19-16-9-7-8-15(12-16)18(23)24-13-17(22)20-10-5-3-2-4-6-11-20/h7-9,12H,2-6,10-11,13H2,1H3,(H,19,21)
InChIKeyHHOUBOZEVNXSFX-UHFFFAOYSA-N
XLogP2.59
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 3-acetamidobenzoate
CID 2582023
[2-(azepan-1-yl)-2-oxoethyl] 3-bromobenzoate
CID 23990780
(2-oxo-2-piperidin-1-ylethyl) 3-(propylsulfonylamino)benzoate
CID 55553184
[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3-acetamidobenzoate
CID 9483749
[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 3-acetamidobenzoate
CID 7842559
[2-(azepan-1-yl)-2-oxoethyl] benzoate
CID 2357110
N-(3-acetylphenyl)-3-oxo-3-piperidin-1-ylpropanamide
CID 108942443
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(carbamoylamino)benzoate
CID 8804135
[2-(4-acetamidoanilino)-2-oxoethyl] 3-acetamidobenzoate
CID 2582447
[2-(3-acetylanilino)-2-oxoethyl] 3-acetamidobenzoate
CID 2582150
[2-(azocan-1-yl)-2-oxoethyl] 4-(phenylcarbamoylamino)benzoate
CID 35236311
[2-(cycloheptylamino)-2-oxoethyl] 3-acetamidobenzoate
CID 4829050

Frequently Asked Questions

What is the IUPAC name of [2-(azocan-1-yl)-2-oxoethyl] 3-acetamidobenzoate?
The IUPAC name of [2-(azocan-1-yl)-2-oxoethyl] 3-acetamidobenzoate (CID 17397284) is [2-(azocan-1-yl)-2-oxoethyl] 3-acetamidobenzoate.
What is the SMILES notation for [2-(azocan-1-yl)-2-oxoethyl] 3-acetamidobenzoate?
The canonical SMILES for [2-(azocan-1-yl)-2-oxoethyl] 3-acetamidobenzoate is CC(=O)Nc1cccc(C(=O)OCC(=O)N2CCCCCCC2)c1.
What is the InChIKey of [2-(azocan-1-yl)-2-oxoethyl] 3-acetamidobenzoate?
The InChIKey is HHOUBOZEVNXSFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O4/c1-14(21)19-16-9-7-8-15(12-16)18(23)24-13-17(22)20-10-5-3-2-4-6-11-20/h7-9,12H,2-6,10-11,13H2,1H3,(H,19,21).
What are the key properties of [2-(azocan-1-yl)-2-oxoethyl] 3-acetamidobenzoate?
[2-(azocan-1-yl)-2-oxoethyl] 3-acetamidobenzoate has a molecular weight of 332.40 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(azocan-1-yl)-2-oxoethyl] 3-acetamidobenzoate is sourced from PubChem (CID 17397284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).