[2-(4-ethoxyanilino)-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate

C18H24N2O5 — CID 7728022

IUPAC[2-(4-ethoxyanilino)-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate
SMILESCCOc1ccc(NC(=O)COC(=O)CN2CCCCCC2=O)cc1
InChIInChI=1S/C18H24N2O5/c1-2-24-15-9-7-14(8-10-15)19-16(21)13-25-18(23)12-20-11-5-3-4-6-17(20)22/h7-10H,2-6,11-13H2,1H3,(H,19,21)
InChIKeyMNYWJFMRNONJGH-UHFFFAOYSA-N
MW348.40 g/mol
LogP1.97
Rot. Bonds7

About [2-(4-ethoxyanilino)-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate

[2-(4-ethoxyanilino)-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate (PubChem CID 7728022) has the molecular formula C18H24N2O5 and a molecular weight of 348.40 g/mol. Its IUPAC name is [2-(4-ethoxyanilino)-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate.

Molecular Properties

Compound Name[2-(4-ethoxyanilino)-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate
PubChem CID7728022
Molecular FormulaC18H24N2O5
Molecular Weight348.40 g/mol
Exact Mass348.17
IUPAC Name[2-(4-ethoxyanilino)-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate
SMILESCCOc1ccc(NC(=O)COC(=O)CN2CCCCCC2=O)cc1
InChIInChI=1S/C18H24N2O5/c1-2-24-15-9-7-14(8-10-15)19-16(21)13-25-18(23)12-20-11-5-3-4-6-17(20)22/h7-10H,2-6,11-13H2,1H3,(H,19,21)
InChIKeyMNYWJFMRNONJGH-UHFFFAOYSA-N
XLogP1.97
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(4-ethoxyanilino)-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate?
The IUPAC name of [2-(4-ethoxyanilino)-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate (CID 7728022) is [2-(4-ethoxyanilino)-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate.
What is the SMILES notation for [2-(4-ethoxyanilino)-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate?
The canonical SMILES for [2-(4-ethoxyanilino)-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate is CCOc1ccc(NC(=O)COC(=O)CN2CCCCCC2=O)cc1.
What is the InChIKey of [2-(4-ethoxyanilino)-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate?
The InChIKey is MNYWJFMRNONJGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O5/c1-2-24-15-9-7-14(8-10-15)19-16(21)13-25-18(23)12-20-11-5-3-4-6-17(20)22/h7-10H,2-6,11-13H2,1H3,(H,19,21).
What are the key properties of [2-(4-ethoxyanilino)-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate?
[2-(4-ethoxyanilino)-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate has a molecular weight of 348.40 g/mol, XLogP of 1.97, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-ethoxyanilino)-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate is sourced from PubChem (CID 7728022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).