[2-(ethylamino)-2-oxoethyl] 3,5-diacetamido-2,4,6-triiodobenzoate

C15H16I3N3O5 — CID 23362642

IUPAC[2-(ethylamino)-2-oxoethyl] 3,5-diacetamido-2,4,6-triiodobenzoate
SMILESCCNC(=O)COC(=O)c1c(I)c(NC(C)=O)c(I)c(NC(C)=O)c1I
InChIInChI=1S/C15H16I3N3O5/c1-4-19-8(24)5-26-15(25)9-10(16)13(20-6(2)22)12(18)14(11(9)17)21-7(3)23/h4-5H2,1-3H3,(H,19,24)(H,20,22)(H,21,23)
InChIKeyAUHDUANJILPHLF-UHFFFAOYSA-N
MW699.02 g/mol
LogP2.71
Rot. Bonds6

About [2-(ethylamino)-2-oxoethyl] 3,5-diacetamido-2,4,6-triiodobenzoate

[2-(ethylamino)-2-oxoethyl] 3,5-diacetamido-2,4,6-triiodobenzoate (PubChem CID 23362642) has the molecular formula C15H16I3N3O5 and a molecular weight of 699.02 g/mol. Its IUPAC name is [2-(ethylamino)-2-oxoethyl] 3,5-diacetamido-2,4,6-triiodobenzoate.

Molecular Properties

Compound Name[2-(ethylamino)-2-oxoethyl] 3,5-diacetamido-2,4,6-triiodobenzoate
PubChem CID23362642
Molecular FormulaC15H16I3N3O5
Molecular Weight699.02 g/mol
Exact Mass698.82
IUPAC Name[2-(ethylamino)-2-oxoethyl] 3,5-diacetamido-2,4,6-triiodobenzoate
SMILESCCNC(=O)COC(=O)c1c(I)c(NC(C)=O)c(I)c(NC(C)=O)c1I
InChIInChI=1S/C15H16I3N3O5/c1-4-19-8(24)5-26-15(25)9-10(16)13(20-6(2)22)12(18)14(11(9)17)21-7(3)23/h4-5H2,1-3H3,(H,19,24)(H,20,22)(H,21,23)
InChIKeyAUHDUANJILPHLF-UHFFFAOYSA-N
XLogP2.71
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500699.02
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

[2-(4-butan-2-ylanilino)-2-oxoethyl] 3,5-diacetamido-2,4,6-triiodobenzoate
CID 5078667
[2-(4-methoxyphenyl)-2-oxoethyl] 3,5-diacetamido-2,4,6-triiodobenzoate
CID 18991470
2-(3,5-diacetamido-2,4,6-triiodobenzoyl)oxyethylphosphonic acid
CID 57292115
2-(3,5-diacetamido-2,4,6-triiodobenzoyl)oxyethanesulfonate
CID 153471776
[2-(ethylamino)-2-oxoethyl] 4-(acetamidomethyl)benzoate
CID 18195545
[2-(ethylamino)-2-oxoethyl] 2-amino-6-chlorobenzoate
CID 63662207
methyl 3-acetamido-5-(acetamidomethyl)-2,4,6-triiodobenzoate
CID 12923
3,5-diacetamido-2,4,6-triiodo-N,N-dimethylbenzamide
CID 15035252
potassium;3,5-diacetamido-2,4,6-triiodobenzoic acid;hydride
CID 173289053
[2-(ethylamino)-2-oxoethyl] 4-cyanobenzoate
CID 2592389
[2-(ethylamino)-2-oxoethyl] 3,4,5-triethoxybenzoate
CID 2505134
[2-(ethylamino)-2-oxoethyl] 3,4,5-trimethoxybenzoate
CID 2364022

Frequently Asked Questions

What is the IUPAC name of [2-(ethylamino)-2-oxoethyl] 3,5-diacetamido-2,4,6-triiodobenzoate?
The IUPAC name of [2-(ethylamino)-2-oxoethyl] 3,5-diacetamido-2,4,6-triiodobenzoate (CID 23362642) is [2-(ethylamino)-2-oxoethyl] 3,5-diacetamido-2,4,6-triiodobenzoate.
What is the SMILES notation for [2-(ethylamino)-2-oxoethyl] 3,5-diacetamido-2,4,6-triiodobenzoate?
The canonical SMILES for [2-(ethylamino)-2-oxoethyl] 3,5-diacetamido-2,4,6-triiodobenzoate is CCNC(=O)COC(=O)c1c(I)c(NC(C)=O)c(I)c(NC(C)=O)c1I.
What is the InChIKey of [2-(ethylamino)-2-oxoethyl] 3,5-diacetamido-2,4,6-triiodobenzoate?
The InChIKey is AUHDUANJILPHLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16I3N3O5/c1-4-19-8(24)5-26-15(25)9-10(16)13(20-6(2)22)12(18)14(11(9)17)21-7(3)23/h4-5H2,1-3H3,(H,19,24)(H,20,22)(H,21,23).
What are the key properties of [2-(ethylamino)-2-oxoethyl] 3,5-diacetamido-2,4,6-triiodobenzoate?
[2-(ethylamino)-2-oxoethyl] 3,5-diacetamido-2,4,6-triiodobenzoate has a molecular weight of 699.02 g/mol, XLogP of 2.71, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(ethylamino)-2-oxoethyl] 3,5-diacetamido-2,4,6-triiodobenzoate is sourced from PubChem (CID 23362642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).