methyl 4-(4-iodo-2-methylanilino)-4-oxobutanoate

C12H14INO3 — CID 683994

IUPACmethyl 4-(4-iodo-2-methylanilino)-4-oxobutanoate
SMILESCOC(=O)CCC(=O)Nc1ccc(I)cc1C
InChIInChI=1S/C12H14INO3/c1-8-7-9(13)3-4-10(8)14-11(15)5-6-12(16)17-2/h3-4,7H,5-6H2,1-2H3,(H,14,15)
InChIKeyAEHPDZWXCFQAAA-UHFFFAOYSA-N
MW347.15 g/mol
LogP2.49
Rot. Bonds4

About methyl 4-(4-iodo-2-methylanilino)-4-oxobutanoate

methyl 4-(4-iodo-2-methylanilino)-4-oxobutanoate (PubChem CID 683994) has the molecular formula C12H14INO3 and a molecular weight of 347.15 g/mol. Its IUPAC name is methyl 4-(4-iodo-2-methylanilino)-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-(4-iodo-2-methylanilino)-4-oxobutanoate
PubChem CID683994
Molecular FormulaC12H14INO3
Molecular Weight347.15 g/mol
Exact Mass347.00
IUPAC Namemethyl 4-(4-iodo-2-methylanilino)-4-oxobutanoate
SMILESCOC(=O)CCC(=O)Nc1ccc(I)cc1C
InChIInChI=1S/C12H14INO3/c1-8-7-9(13)3-4-10(8)14-11(15)5-6-12(16)17-2/h3-4,7H,5-6H2,1-2H3,(H,14,15)
InChIKeyAEHPDZWXCFQAAA-UHFFFAOYSA-N
XLogP2.49
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.15
LogP ≤ 52.49
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

methyl 3-[[2-(4-iodo-2-methylanilino)-2-oxoethyl]-methylamino]propanoate
CID 62010900
[2-(4-iodo-2-methylanilino)-2-oxoethyl] 4-oxopentanoate
CID 8627070
N-(4-iodo-2-methylphenyl)-3-oxobutanamide
CID 61250967
methyl 4-(2-methyl-4-nitroanilino)-4-oxobutanoate
CID 2844064
N-(4-iodo-2-methylphenyl)-N'-[(4-methoxyphenyl)methylideneamino]butanediamide
CID 4596964
2-(ethylamino)-N-(4-iodo-2-methylphenyl)acetamide
CID 4799659
2-[2-(4-iodo-2-methylanilino)-2-oxoethoxy]acetic acid
CID 60708310
N-(4-iodo-2-methylphenyl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 112604433
N-(4-iodo-2-methylphenyl)-3-(2,3,4-trimethoxyphenyl)propanamide
CID 55883007
2-(cyclopropylmethylamino)-N-(4-iodo-2-methylphenyl)acetamide
CID 54924927
methyl 3-[4-[4-[(3-methoxy-3-oxopropanoyl)amino]-3-methylphenyl]-2-methylanilino]-3-oxopropanoate
CID 28638271
N-(4-iodo-2-methylphenyl)-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide
CID 108795653

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-iodo-2-methylanilino)-4-oxobutanoate?
The IUPAC name of methyl 4-(4-iodo-2-methylanilino)-4-oxobutanoate (CID 683994) is methyl 4-(4-iodo-2-methylanilino)-4-oxobutanoate.
What is the SMILES notation for methyl 4-(4-iodo-2-methylanilino)-4-oxobutanoate?
The canonical SMILES for methyl 4-(4-iodo-2-methylanilino)-4-oxobutanoate is COC(=O)CCC(=O)Nc1ccc(I)cc1C.
What is the InChIKey of methyl 4-(4-iodo-2-methylanilino)-4-oxobutanoate?
The InChIKey is AEHPDZWXCFQAAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14INO3/c1-8-7-9(13)3-4-10(8)14-11(15)5-6-12(16)17-2/h3-4,7H,5-6H2,1-2H3,(H,14,15).
What are the key properties of methyl 4-(4-iodo-2-methylanilino)-4-oxobutanoate?
methyl 4-(4-iodo-2-methylanilino)-4-oxobutanoate has a molecular weight of 347.15 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-iodo-2-methylanilino)-4-oxobutanoate is sourced from PubChem (CID 683994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).