methyl 3-[[2-(4-iodo-2-methylanilino)-2-oxoethyl]-methylamino]propanoate

C14H19IN2O3 — CID 62010900

IUPACmethyl 3-[[2-(4-iodo-2-methylanilino)-2-oxoethyl]-methylamino]propanoate
SMILESCOC(=O)CCN(C)CC(=O)Nc1ccc(I)cc1C
InChIInChI=1S/C14H19IN2O3/c1-10-8-11(15)4-5-12(10)16-13(18)9-17(2)7-6-14(19)20-3/h4-5,8H,6-7,9H2,1-3H3,(H,16,18)
InChIKeyZJVIUDWFBDZXDE-UHFFFAOYSA-N
MW390.22 g/mol
LogP2.03
Rot. Bonds6

About methyl 3-[[2-(4-iodo-2-methylanilino)-2-oxoethyl]-methylamino]propanoate

methyl 3-[[2-(4-iodo-2-methylanilino)-2-oxoethyl]-methylamino]propanoate (PubChem CID 62010900) has the molecular formula C14H19IN2O3 and a molecular weight of 390.22 g/mol. Its IUPAC name is methyl 3-[[2-(4-iodo-2-methylanilino)-2-oxoethyl]-methylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[2-(4-iodo-2-methylanilino)-2-oxoethyl]-methylamino]propanoate
PubChem CID62010900
Molecular FormulaC14H19IN2O3
Molecular Weight390.22 g/mol
Exact Mass390.04
IUPAC Namemethyl 3-[[2-(4-iodo-2-methylanilino)-2-oxoethyl]-methylamino]propanoate
SMILESCOC(=O)CCN(C)CC(=O)Nc1ccc(I)cc1C
InChIInChI=1S/C14H19IN2O3/c1-10-8-11(15)4-5-12(10)16-13(18)9-17(2)7-6-14(19)20-3/h4-5,8H,6-7,9H2,1-3H3,(H,16,18)
InChIKeyZJVIUDWFBDZXDE-UHFFFAOYSA-N
XLogP2.03
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.22
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 3-[[2-(4-iodo-2-methylanilino)-2-oxoethyl]-methylamino]propanoate 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

methyl 4-(4-iodo-2-methylanilino)-4-oxobutanoate
CID 683994
methyl 4-[[2-(2,4-dimethylanilino)-2-oxoethyl]-methylamino]butanoate
CID 62012302
2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-N-(4-iodo-2-methylphenyl)acetamide
CID 8766654
methyl 3-[[2-(4-bromo-2-chloroanilino)-2-oxoethyl]-methylamino]propanoate
CID 62012088
2-[(2-chlorophenyl)methyl-methylamino]-N-(4-iodo-2-methylphenyl)acetamide
CID 27222679
2-[azetidin-3-yl(methyl)amino]-N-(4-iodo-2-methylphenyl)acetamide
CID 66186902
2-[butyl(ethyl)amino]-N-(4-iodo-2-methylphenyl)acetamide
CID 55437048
N-(4-iodo-2-methylphenyl)-2-[methyl(pyrrolidin-2-ylmethyl)amino]acetamide
CID 106614241
N-(4-iodo-2-methylphenyl)-3-oxobutanamide
CID 61250967
ethyl 3-[methyl-[2-(2-methylanilino)-2-oxoethyl]amino]propanoate
CID 62012599
N-(4-iodo-2-methylphenyl)-2-[methyl(piperidin-2-ylmethyl)amino]acetamide
CID 106635701
[2-(4-iodo-2-methylanilino)-2-oxoethyl] 4-oxopentanoate
CID 8627070

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(4-iodo-2-methylanilino)-2-oxoethyl]-methylamino]propanoate?
The IUPAC name of methyl 3-[[2-(4-iodo-2-methylanilino)-2-oxoethyl]-methylamino]propanoate (CID 62010900) is methyl 3-[[2-(4-iodo-2-methylanilino)-2-oxoethyl]-methylamino]propanoate.
What is the SMILES notation for methyl 3-[[2-(4-iodo-2-methylanilino)-2-oxoethyl]-methylamino]propanoate?
The canonical SMILES for methyl 3-[[2-(4-iodo-2-methylanilino)-2-oxoethyl]-methylamino]propanoate is COC(=O)CCN(C)CC(=O)Nc1ccc(I)cc1C.
What is the InChIKey of methyl 3-[[2-(4-iodo-2-methylanilino)-2-oxoethyl]-methylamino]propanoate?
The InChIKey is ZJVIUDWFBDZXDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19IN2O3/c1-10-8-11(15)4-5-12(10)16-13(18)9-17(2)7-6-14(19)20-3/h4-5,8H,6-7,9H2,1-3H3,(H,16,18).
What are the key properties of methyl 3-[[2-(4-iodo-2-methylanilino)-2-oxoethyl]-methylamino]propanoate?
methyl 3-[[2-(4-iodo-2-methylanilino)-2-oxoethyl]-methylamino]propanoate has a molecular weight of 390.22 g/mol, XLogP of 2.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(4-iodo-2-methylanilino)-2-oxoethyl]-methylamino]propanoate is sourced from PubChem (CID 62010900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).