[2-[2-(3-chlorophenyl)ethylamino]-2-oxoethyl] 2,3,4-trimethoxybenzoate

C20H22ClNO6 — CID 9197876

IUPAC[2-[2-(3-chlorophenyl)ethylamino]-2-oxoethyl] 2,3,4-trimethoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)NCCc2cccc(Cl)c2)c(OC)c1OC
InChIInChI=1S/C20H22ClNO6/c1-25-16-8-7-15(18(26-2)19(16)27-3)20(24)28-12-17(23)22-10-9-13-5-4-6-14(21)11-13/h4-8,11H,9-10,12H2,1-3H3,(H,22,23)
InChIKeyHEIKBCJAXINKTJ-UHFFFAOYSA-N
MW407.85 g/mol
LogP2.88
Rot. Bonds9

About [2-[2-(3-chlorophenyl)ethylamino]-2-oxoethyl] 2,3,4-trimethoxybenzoate

[2-[2-(3-chlorophenyl)ethylamino]-2-oxoethyl] 2,3,4-trimethoxybenzoate (PubChem CID 9197876) has the molecular formula C20H22ClNO6 and a molecular weight of 407.85 g/mol. Its IUPAC name is [2-[2-(3-chlorophenyl)ethylamino]-2-oxoethyl] 2,3,4-trimethoxybenzoate.

Molecular Properties

Compound Name[2-[2-(3-chlorophenyl)ethylamino]-2-oxoethyl] 2,3,4-trimethoxybenzoate
PubChem CID9197876
Molecular FormulaC20H22ClNO6
Molecular Weight407.85 g/mol
Exact Mass407.11
IUPAC Name[2-[2-(3-chlorophenyl)ethylamino]-2-oxoethyl] 2,3,4-trimethoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)NCCc2cccc(Cl)c2)c(OC)c1OC
InChIInChI=1S/C20H22ClNO6/c1-25-16-8-7-15(18(26-2)19(16)27-3)20(24)28-12-17(23)22-10-9-13-5-4-6-14(21)11-13/h4-8,11H,9-10,12H2,1-3H3,(H,22,23)
InChIKeyHEIKBCJAXINKTJ-UHFFFAOYSA-N
XLogP2.88
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.85
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[2-(3-chlorophenyl)ethylamino]-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 8847676
[2-oxo-2-(2-phenylethylamino)ethyl] 2,3,4-trimethoxybenzoate
CID 7976840
[2-(benzylamino)-2-oxoethyl] 2,3,4-trimethoxybenzoate
CID 2335043
2-(3-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 10496902
[2-[2-(2-methoxyphenyl)ethylamino]-2-oxoethyl] 2,3-dimethoxybenzoate
CID 9203453
[2-[2-(3-chlorophenyl)ethylamino]-2-oxoethyl] 2-(3-fluoro-4-methoxyphenyl)acetate
CID 8667611
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 2614932
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2,3,4-trimethoxybenzoate
CID 8610264
[2-[2-(3-chlorophenyl)ethylamino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 9013807
N-[2-(3-chlorophenyl)ethyl]-2-[[2-(2-methoxyphenoxy)acetyl]amino]acetamide
CID 112995842
[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] 2,3,4-trimethoxybenzoate
CID 9197908
2-(3-chlorophenoxy)ethyl 2,3,4-trimethoxybenzoate
CID 16523899

Frequently Asked Questions

What is the IUPAC name of [2-[2-(3-chlorophenyl)ethylamino]-2-oxoethyl] 2,3,4-trimethoxybenzoate?
The IUPAC name of [2-[2-(3-chlorophenyl)ethylamino]-2-oxoethyl] 2,3,4-trimethoxybenzoate (CID 9197876) is [2-[2-(3-chlorophenyl)ethylamino]-2-oxoethyl] 2,3,4-trimethoxybenzoate.
What is the SMILES notation for [2-[2-(3-chlorophenyl)ethylamino]-2-oxoethyl] 2,3,4-trimethoxybenzoate?
The canonical SMILES for [2-[2-(3-chlorophenyl)ethylamino]-2-oxoethyl] 2,3,4-trimethoxybenzoate is COc1ccc(C(=O)OCC(=O)NCCc2cccc(Cl)c2)c(OC)c1OC.
What is the InChIKey of [2-[2-(3-chlorophenyl)ethylamino]-2-oxoethyl] 2,3,4-trimethoxybenzoate?
The InChIKey is HEIKBCJAXINKTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClNO6/c1-25-16-8-7-15(18(26-2)19(16)27-3)20(24)28-12-17(23)22-10-9-13-5-4-6-14(21)11-13/h4-8,11H,9-10,12H2,1-3H3,(H,22,23).
What are the key properties of [2-[2-(3-chlorophenyl)ethylamino]-2-oxoethyl] 2,3,4-trimethoxybenzoate?
[2-[2-(3-chlorophenyl)ethylamino]-2-oxoethyl] 2,3,4-trimethoxybenzoate has a molecular weight of 407.85 g/mol, XLogP of 2.88, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(3-chlorophenyl)ethylamino]-2-oxoethyl] 2,3,4-trimethoxybenzoate is sourced from PubChem (CID 9197876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).