[2-[di(propan-2-yl)amino]-2-oxoethyl] 3-iodobenzoate

C15H20INO3 — CID 2394042

IUPAC[2-[di(propan-2-yl)amino]-2-oxoethyl] 3-iodobenzoate
SMILESCC(C)N(C(=O)COC(=O)c1cccc(I)c1)C(C)C
InChIInChI=1S/C15H20INO3/c1-10(2)17(11(3)4)14(18)9-20-15(19)12-6-5-7-13(16)8-12/h5-8,10-11H,9H2,1-4H3
InChIKeyWBHVUFNMDXFKOZ-UHFFFAOYSA-N
MW389.23 g/mol
LogP3.09
Rot. Bonds5

About [2-[di(propan-2-yl)amino]-2-oxoethyl] 3-iodobenzoate

[2-[di(propan-2-yl)amino]-2-oxoethyl] 3-iodobenzoate (PubChem CID 2394042) has the molecular formula C15H20INO3 and a molecular weight of 389.23 g/mol. Its IUPAC name is [2-[di(propan-2-yl)amino]-2-oxoethyl] 3-iodobenzoate.

Molecular Properties

Compound Name[2-[di(propan-2-yl)amino]-2-oxoethyl] 3-iodobenzoate
PubChem CID2394042
Molecular FormulaC15H20INO3
Molecular Weight389.23 g/mol
Exact Mass389.05
IUPAC Name[2-[di(propan-2-yl)amino]-2-oxoethyl] 3-iodobenzoate
SMILESCC(C)N(C(=O)COC(=O)c1cccc(I)c1)C(C)C
InChIInChI=1S/C15H20INO3/c1-10(2)17(11(3)4)14(18)9-20-15(19)12-6-5-7-13(16)8-12/h5-8,10-11H,9H2,1-4H3
InChIKeyWBHVUFNMDXFKOZ-UHFFFAOYSA-N
XLogP3.09
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.23
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [2-[di(propan-2-yl)amino]-2-oxoethyl] 3-iodobenzoate 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-[di(propan-2-yl)amino]-2-oxoethyl] 3-(diethylsulfamoyl)benzoate
CID 2505781
but-2-enyl 3-iodobenzoate
CID 76855292
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 3-iodobenzoate
CID 27877619
[2-[di(propan-2-yl)amino]-2-oxoethyl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
CID 55368032
[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 3-iodobenzoate
CID 23851641
1-methoxypropan-2-yl 3-iodobenzoate
CID 71145343
[2-(3-methylanilino)-2-oxoethyl] 3-iodobenzoate
CID 2555783
2-O-[2-[di(propan-2-yl)amino]-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56506400
[2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 3-iodobenzoate
CID 16522262
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 3-iodobenzoate
CID 2555986
[2-[di(propan-2-yl)amino]-2-oxoethyl] anthracene-9-carboxylate
CID 2511499
[2-(4-cyclohexylphenyl)-2-oxoethyl] 3-iodobenzoate
CID 4673675

Frequently Asked Questions

What is the IUPAC name of [2-[di(propan-2-yl)amino]-2-oxoethyl] 3-iodobenzoate?
The IUPAC name of [2-[di(propan-2-yl)amino]-2-oxoethyl] 3-iodobenzoate (CID 2394042) is [2-[di(propan-2-yl)amino]-2-oxoethyl] 3-iodobenzoate.
What is the SMILES notation for [2-[di(propan-2-yl)amino]-2-oxoethyl] 3-iodobenzoate?
The canonical SMILES for [2-[di(propan-2-yl)amino]-2-oxoethyl] 3-iodobenzoate is CC(C)N(C(=O)COC(=O)c1cccc(I)c1)C(C)C.
What is the InChIKey of [2-[di(propan-2-yl)amino]-2-oxoethyl] 3-iodobenzoate?
The InChIKey is WBHVUFNMDXFKOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20INO3/c1-10(2)17(11(3)4)14(18)9-20-15(19)12-6-5-7-13(16)8-12/h5-8,10-11H,9H2,1-4H3.
What are the key properties of [2-[di(propan-2-yl)amino]-2-oxoethyl] 3-iodobenzoate?
[2-[di(propan-2-yl)amino]-2-oxoethyl] 3-iodobenzoate has a molecular weight of 389.23 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[di(propan-2-yl)amino]-2-oxoethyl] 3-iodobenzoate is sourced from PubChem (CID 2394042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).