[2-(2,6-dimethylanilino)-2-oxoethyl] 2-iodobenzoate

C17H16INO3 — CID 2509700

IUPAC[2-(2,6-dimethylanilino)-2-oxoethyl] 2-iodobenzoate
SMILESCc1cccc(C)c1NC(=O)COC(=O)c1ccccc1I
InChIInChI=1S/C17H16INO3/c1-11-6-5-7-12(2)16(11)19-15(20)10-22-17(21)13-8-3-4-9-14(13)18/h3-9H,10H2,1-2H3,(H,19,20)
InChIKeyRVLFCXLPJRLREY-UHFFFAOYSA-N
MW409.22 g/mol
LogP3.70
Rot. Bonds4

About [2-(2,6-dimethylanilino)-2-oxoethyl] 2-iodobenzoate

[2-(2,6-dimethylanilino)-2-oxoethyl] 2-iodobenzoate (PubChem CID 2509700) has the molecular formula C17H16INO3 and a molecular weight of 409.22 g/mol. Its IUPAC name is [2-(2,6-dimethylanilino)-2-oxoethyl] 2-iodobenzoate.

Molecular Properties

Compound Name[2-(2,6-dimethylanilino)-2-oxoethyl] 2-iodobenzoate
PubChem CID2509700
Molecular FormulaC17H16INO3
Molecular Weight409.22 g/mol
Exact Mass409.02
IUPAC Name[2-(2,6-dimethylanilino)-2-oxoethyl] 2-iodobenzoate
SMILESCc1cccc(C)c1NC(=O)COC(=O)c1ccccc1I
InChIInChI=1S/C17H16INO3/c1-11-6-5-7-12(2)16(11)19-15(20)10-22-17(21)13-8-3-4-9-14(13)18/h3-9H,10H2,1-2H3,(H,19,20)
InChIKeyRVLFCXLPJRLREY-UHFFFAOYSA-N
XLogP3.70
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.22
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-iodobenzoate
CID 71823697
[2-(naphthalen-1-ylamino)-2-oxoethyl] 2-iodobenzoate
CID 4257120
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 2-iodobenzoate
CID 5149355
[2-(2,6-dimethylanilino)-2-oxoethyl] acetate
CID 716418
[2-(2,6-dimethylanilino)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 7553298
[2-(methylcarbamoylamino)-2-oxoethyl] 2-iodobenzoate
CID 2509553
[2-(2,6-dimethylanilino)-2-oxoethyl] 2-chloro-5-fluorobenzoate
CID 71823566
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-[(2-iodobenzoyl)amino]acetate
CID 55307446
[2-(2,6-dimethylanilino)-2-oxoethyl] 2-pyridin-4-ylquinoline-4-carboxylate
CID 2463363
[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate
CID 8786755
[2-oxo-2-(2,4,6-trichloroanilino)ethyl] 2-methylbenzoate
CID 7718015
[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 2-iodobenzoate
CID 2509396

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dimethylanilino)-2-oxoethyl] 2-iodobenzoate?
The IUPAC name of [2-(2,6-dimethylanilino)-2-oxoethyl] 2-iodobenzoate (CID 2509700) is [2-(2,6-dimethylanilino)-2-oxoethyl] 2-iodobenzoate.
What is the SMILES notation for [2-(2,6-dimethylanilino)-2-oxoethyl] 2-iodobenzoate?
The canonical SMILES for [2-(2,6-dimethylanilino)-2-oxoethyl] 2-iodobenzoate is Cc1cccc(C)c1NC(=O)COC(=O)c1ccccc1I.
What is the InChIKey of [2-(2,6-dimethylanilino)-2-oxoethyl] 2-iodobenzoate?
The InChIKey is RVLFCXLPJRLREY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16INO3/c1-11-6-5-7-12(2)16(11)19-15(20)10-22-17(21)13-8-3-4-9-14(13)18/h3-9H,10H2,1-2H3,(H,19,20).
What are the key properties of [2-(2,6-dimethylanilino)-2-oxoethyl] 2-iodobenzoate?
[2-(2,6-dimethylanilino)-2-oxoethyl] 2-iodobenzoate has a molecular weight of 409.22 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-dimethylanilino)-2-oxoethyl] 2-iodobenzoate is sourced from PubChem (CID 2509700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).