[2-(3-chloroanilino)-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate

C16H19ClN2O4 — CID 7727947

IUPAC[2-(3-chloroanilino)-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate
SMILESO=C(COC(=O)CN1CCCCCC1=O)Nc1cccc(Cl)c1
InChIInChI=1S/C16H19ClN2O4/c17-12-5-4-6-13(9-12)18-14(20)11-23-16(22)10-19-8-3-1-2-7-15(19)21/h4-6,9H,1-3,7-8,10-11H2,(H,18,20)
InChIKeyGOOBNLDVJYITLP-UHFFFAOYSA-N
MW338.79 g/mol
LogP2.22
Rot. Bonds5

About [2-(3-chloroanilino)-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate

[2-(3-chloroanilino)-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate (PubChem CID 7727947) has the molecular formula C16H19ClN2O4 and a molecular weight of 338.79 g/mol. Its IUPAC name is [2-(3-chloroanilino)-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate.

Molecular Properties

Compound Name[2-(3-chloroanilino)-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate
PubChem CID7727947
Molecular FormulaC16H19ClN2O4
Molecular Weight338.79 g/mol
Exact Mass338.10
IUPAC Name[2-(3-chloroanilino)-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate
SMILESO=C(COC(=O)CN1CCCCCC1=O)Nc1cccc(Cl)c1
InChIInChI=1S/C16H19ClN2O4/c17-12-5-4-6-13(9-12)18-14(20)11-23-16(22)10-19-8-3-1-2-7-15(19)21/h4-6,9H,1-3,7-8,10-11H2,(H,18,20)
InChIKeyGOOBNLDVJYITLP-UHFFFAOYSA-N
XLogP2.22
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.79
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate
CID 7728030
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate
CID 7728004
[2-(2,6-diethylanilino)-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate
CID 7727908
[2-(4-ethylanilino)-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate
CID 7727959
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 2-(2-oxoazepan-1-yl)acetate
CID 7727873
methyl 4-[[2-[2-(2-oxoazepan-1-yl)acetyl]oxyacetyl]amino]benzoate
CID 7727985
[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate
CID 7727549
[2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)acetate
CID 8560767
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate
CID 7727542
[2-(3-chloroanilino)-2-oxoethyl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate
CID 35776828
[2-(4-methoxy-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate
CID 42980856
[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate
CID 7727491

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloroanilino)-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate?
The IUPAC name of [2-(3-chloroanilino)-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate (CID 7727947) is [2-(3-chloroanilino)-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate.
What is the SMILES notation for [2-(3-chloroanilino)-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate?
The canonical SMILES for [2-(3-chloroanilino)-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate is O=C(COC(=O)CN1CCCCCC1=O)Nc1cccc(Cl)c1.
What is the InChIKey of [2-(3-chloroanilino)-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate?
The InChIKey is GOOBNLDVJYITLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O4/c17-12-5-4-6-13(9-12)18-14(20)11-23-16(22)10-19-8-3-1-2-7-15(19)21/h4-6,9H,1-3,7-8,10-11H2,(H,18,20).
What are the key properties of [2-(3-chloroanilino)-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate?
[2-(3-chloroanilino)-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate has a molecular weight of 338.79 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloroanilino)-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate is sourced from PubChem (CID 7727947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).