[acetyloxy-[3-ethyl-4-[1-(2-iodophenyl)ethylamino]phenyl]methyl] acetate

C21H24INO4 — CID 146894861

IUPAC[acetyloxy-[3-ethyl-4-[1-(2-iodophenyl)ethylamino]phenyl]methyl] acetate
SMILESCCc1cc(C(OC(C)=O)OC(C)=O)ccc1NC(C)c1ccccc1I
InChIInChI=1S/C21H24INO4/c1-5-16-12-17(21(26-14(3)24)27-15(4)25)10-11-20(16)23-13(2)18-8-6-7-9-19(18)22/h6-13,21,23H,5H2,1-4H3
InChIKeyTWLDCJVIQVOJED-UHFFFAOYSA-N
MW481.33 g/mol
LogP5.15
Rot. Bonds7

About [acetyloxy-[3-ethyl-4-[1-(2-iodophenyl)ethylamino]phenyl]methyl] acetate

[acetyloxy-[3-ethyl-4-[1-(2-iodophenyl)ethylamino]phenyl]methyl] acetate (PubChem CID 146894861) has the molecular formula C21H24INO4 and a molecular weight of 481.33 g/mol. Its IUPAC name is [acetyloxy-[3-ethyl-4-[1-(2-iodophenyl)ethylamino]phenyl]methyl] acetate.

Molecular Properties

Compound Name[acetyloxy-[3-ethyl-4-[1-(2-iodophenyl)ethylamino]phenyl]methyl] acetate
PubChem CID146894861
Molecular FormulaC21H24INO4
Molecular Weight481.33 g/mol
Exact Mass481.08
IUPAC Name[acetyloxy-[3-ethyl-4-[1-(2-iodophenyl)ethylamino]phenyl]methyl] acetate
SMILESCCc1cc(C(OC(C)=O)OC(C)=O)ccc1NC(C)c1ccccc1I
InChIInChI=1S/C21H24INO4/c1-5-16-12-17(21(26-14(3)24)27-15(4)25)10-11-20(16)23-13(2)18-8-6-7-9-19(18)22/h6-13,21,23H,5H2,1-4H3
InChIKeyTWLDCJVIQVOJED-UHFFFAOYSA-N
XLogP5.15
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.33
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [acetyloxy-[3-ethyl-4-[1-(2-iodophenyl)ethylamino]phenyl]methyl] acetate?
The IUPAC name of [acetyloxy-[3-ethyl-4-[1-(2-iodophenyl)ethylamino]phenyl]methyl] acetate (CID 146894861) is [acetyloxy-[3-ethyl-4-[1-(2-iodophenyl)ethylamino]phenyl]methyl] acetate.
What is the SMILES notation for [acetyloxy-[3-ethyl-4-[1-(2-iodophenyl)ethylamino]phenyl]methyl] acetate?
The canonical SMILES for [acetyloxy-[3-ethyl-4-[1-(2-iodophenyl)ethylamino]phenyl]methyl] acetate is CCc1cc(C(OC(C)=O)OC(C)=O)ccc1NC(C)c1ccccc1I.
What is the InChIKey of [acetyloxy-[3-ethyl-4-[1-(2-iodophenyl)ethylamino]phenyl]methyl] acetate?
The InChIKey is TWLDCJVIQVOJED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24INO4/c1-5-16-12-17(21(26-14(3)24)27-15(4)25)10-11-20(16)23-13(2)18-8-6-7-9-19(18)22/h6-13,21,23H,5H2,1-4H3.
What are the key properties of [acetyloxy-[3-ethyl-4-[1-(2-iodophenyl)ethylamino]phenyl]methyl] acetate?
[acetyloxy-[3-ethyl-4-[1-(2-iodophenyl)ethylamino]phenyl]methyl] acetate has a molecular weight of 481.33 g/mol, XLogP of 5.15, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [acetyloxy-[3-ethyl-4-[1-(2-iodophenyl)ethylamino]phenyl]methyl] acetate is sourced from PubChem (CID 146894861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).