2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]ethyl 2,3,5-triiodobenzoate

C17H22I3NO4 — CID 146430799

IUPAC2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]ethyl 2,3,5-triiodobenzoate
SMILESCCCN(CCOC(=O)c1cc(I)cc(I)c1I)C(=O)OC(C)(C)C
InChIInChI=1S/C17H22I3NO4/c1-5-6-21(16(23)25-17(2,3)4)7-8-24-15(22)12-9-11(18)10-13(19)14(12)20/h9-10H,5-8H2,1-4H3
InChIKeyXJLHDCAWNVEISZ-UHFFFAOYSA-N
MW685.08 g/mol
LogP5.30
Rot. Bonds6

About 2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]ethyl 2,3,5-triiodobenzoate

2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]ethyl 2,3,5-triiodobenzoate (PubChem CID 146430799) has the molecular formula C17H22I3NO4 and a molecular weight of 685.08 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]ethyl 2,3,5-triiodobenzoate.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]ethyl 2,3,5-triiodobenzoate
PubChem CID146430799
Molecular FormulaC17H22I3NO4
Molecular Weight685.08 g/mol
Exact Mass684.87
IUPAC Name2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]ethyl 2,3,5-triiodobenzoate
SMILESCCCN(CCOC(=O)c1cc(I)cc(I)c1I)C(=O)OC(C)(C)C
InChIInChI=1S/C17H22I3NO4/c1-5-6-21(16(23)25-17(2,3)4)7-8-24-15(22)12-9-11(18)10-13(19)14(12)20/h9-10H,5-8H2,1-4H3
InChIKeyXJLHDCAWNVEISZ-UHFFFAOYSA-N
XLogP5.30
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.08
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]ethyl 2,3,5-triiodobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2,3,5-triiodobenzoate
CID 146366055
2-[[(E)-but-2-enyl]amino]ethyl 2,3,5-triiodobenzoate;2-(but-3-enylamino)ethyl 2,3,5-triiodobenzoate;2-(ethylamino)ethyl 2,3,5-triiodobenzoate;2-(ethynylamino)ethyl 2,3,5-triiodobenzoate;2-(methylamino)ethyl 2,3,5-triiodobenzoate;2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl 2,3,5-triiodobenzoate;2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2,3,5-triiodobenzoate;2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]ethyl 2,3,5-triiodobenzoate;2-(propylamino)ethyl 2,3,5-triiodobenzoate
CID 161171957
(7-oxo-7-propoxyheptyl) 2,3,5-triiodobenzoate
CID 159661792
3-O-tert-butyl 1-O-(4-hydroxyphenyl) 5-O-[2-(2,3,5-triiodobenzoyl)oxyethyl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 171726420
tert-butyl N-(2-phosphanylethyl)-N-propylcarbamate
CID 145297430
ethenyl-[2-(2,3,5-triiodobenzoyl)oxyethyl]azanium
CID 152918114
3-O-tert-butyl 1-O-(oxiran-2-ylmethyl) 5-O-[2-(2,3,5-triiodobenzoyl)oxyethyl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 171726392
2-[2-aminoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl 2,2-dimethylbutanoate
CID 153430111
2,2-difluoro-3-hydroxy-3-methyl-4-(2,3,5-triiodobenzoyl)oxybutanoate
CID 164747107
1,1,2,2-tetrafluoro-4-(2,3,5-triiodobenzoyl)oxybutane-1-sulfonic acid
CID 138646572
2-[(2-methylpropan-2-yl)oxycarbonyl-[2-(2-sulfanylacetyl)oxyethyl]amino]ethyl 2-sulfanylacetate
CID 91117825
3-(2,3,5-triiodobenzoyl)oxypentanoic acid
CID 163586464

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]ethyl 2,3,5-triiodobenzoate?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]ethyl 2,3,5-triiodobenzoate (CID 146430799) is 2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]ethyl 2,3,5-triiodobenzoate.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]ethyl 2,3,5-triiodobenzoate?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]ethyl 2,3,5-triiodobenzoate is CCCN(CCOC(=O)c1cc(I)cc(I)c1I)C(=O)OC(C)(C)C.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]ethyl 2,3,5-triiodobenzoate?
The InChIKey is XJLHDCAWNVEISZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22I3NO4/c1-5-6-21(16(23)25-17(2,3)4)7-8-24-15(22)12-9-11(18)10-13(19)14(12)20/h9-10H,5-8H2,1-4H3.
What are the key properties of 2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]ethyl 2,3,5-triiodobenzoate?
2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]ethyl 2,3,5-triiodobenzoate has a molecular weight of 685.08 g/mol, XLogP of 5.30, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]ethyl 2,3,5-triiodobenzoate is sourced from PubChem (CID 146430799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).