2-iodo-N-[2-(2-methoxyethoxy)ethyl]-3-methylbenzamide

C13H18INO3 — CID 113223555

IUPAC2-iodo-N-[2-(2-methoxyethoxy)ethyl]-3-methylbenzamide
SMILESCOCCOCCNC(=O)c1cccc(C)c1I
InChIInChI=1S/C13H18INO3/c1-10-4-3-5-11(12(10)14)13(16)15-6-7-18-9-8-17-2/h3-5H,6-9H2,1-2H3,(H,15,16)
InChIKeyTUSCEWGFKBUINU-UHFFFAOYSA-N
MW363.20 g/mol
LogP1.99
Rot. Bonds7

About 2-iodo-N-[2-(2-methoxyethoxy)ethyl]-3-methylbenzamide

2-iodo-N-[2-(2-methoxyethoxy)ethyl]-3-methylbenzamide (PubChem CID 113223555) has the molecular formula C13H18INO3 and a molecular weight of 363.20 g/mol. Its IUPAC name is 2-iodo-N-[2-(2-methoxyethoxy)ethyl]-3-methylbenzamide.

Molecular Properties

Compound Name2-iodo-N-[2-(2-methoxyethoxy)ethyl]-3-methylbenzamide
PubChem CID113223555
Molecular FormulaC13H18INO3
Molecular Weight363.20 g/mol
Exact Mass363.03
IUPAC Name2-iodo-N-[2-(2-methoxyethoxy)ethyl]-3-methylbenzamide
SMILESCOCCOCCNC(=O)c1cccc(C)c1I
InChIInChI=1S/C13H18INO3/c1-10-4-3-5-11(12(10)14)13(16)15-6-7-18-9-8-17-2/h3-5H,6-9H2,1-2H3,(H,15,16)
InChIKeyTUSCEWGFKBUINU-UHFFFAOYSA-N
XLogP1.99
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.20
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-iodo-3-methyl-N-[2-(2-methylprop-2-enoxy)ethyl]benzamide
CID 103769451
2-iodo-N-[2-[2-methoxyethyl(methyl)amino]ethyl]-3-methylbenzamide
CID 113230340
N-ethyl-2-iodo-3-methylbenzamide
CID 69076024
2-bromo-N-[3-(2-methoxyethoxy)propyl]-3-methylbenzamide
CID 103852955
N-(3-aminobutyl)-2-iodo-3-methylbenzamide
CID 103806260
2-iodo-N-(2-methoxy-2-methylpropyl)-3-methylbenzamide
CID 103708378
N-[2-(2-bromoethoxy)ethyl]-2-hydroxy-3-methylbenzamide
CID 114309468
N-(2-cyclopropylethyl)-2-iodo-3-methylbenzamide
CID 103708603
2-[2-(2-methoxyethoxy)ethylcarbamoyl]-3,6-dimethylbenzoic acid
CID 103429010
2-iodo-3-methyl-N-[2-(methylsulfamoyl)ethyl]benzamide
CID 102685129
1-N,2-N-bis(2-methoxyethyl)benzene-1,2-dicarboxamide
CID 4574574
ethyl 2-[(2-iodo-3-methylbenzoyl)amino]acetate
CID 47329540

Frequently Asked Questions

What is the IUPAC name of 2-iodo-N-[2-(2-methoxyethoxy)ethyl]-3-methylbenzamide?
The IUPAC name of 2-iodo-N-[2-(2-methoxyethoxy)ethyl]-3-methylbenzamide (CID 113223555) is 2-iodo-N-[2-(2-methoxyethoxy)ethyl]-3-methylbenzamide.
What is the SMILES notation for 2-iodo-N-[2-(2-methoxyethoxy)ethyl]-3-methylbenzamide?
The canonical SMILES for 2-iodo-N-[2-(2-methoxyethoxy)ethyl]-3-methylbenzamide is COCCOCCNC(=O)c1cccc(C)c1I.
What is the InChIKey of 2-iodo-N-[2-(2-methoxyethoxy)ethyl]-3-methylbenzamide?
The InChIKey is TUSCEWGFKBUINU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18INO3/c1-10-4-3-5-11(12(10)14)13(16)15-6-7-18-9-8-17-2/h3-5H,6-9H2,1-2H3,(H,15,16).
What are the key properties of 2-iodo-N-[2-(2-methoxyethoxy)ethyl]-3-methylbenzamide?
2-iodo-N-[2-(2-methoxyethoxy)ethyl]-3-methylbenzamide has a molecular weight of 363.20 g/mol, XLogP of 1.99, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-N-[2-(2-methoxyethoxy)ethyl]-3-methylbenzamide is sourced from PubChem (CID 113223555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).