methyl 2-[(4-iodo-3-methylbenzoyl)-methylamino]-3-(methylamino)-3-oxopropanoate

C14H17IN2O4 — CID 170986207

IUPACmethyl 2-[(4-iodo-3-methylbenzoyl)-methylamino]-3-(methylamino)-3-oxopropanoate
SMILESCNC(=O)C(C(=O)OC)N(C)C(=O)c1ccc(I)c(C)c1
InChIInChI=1S/C14H17IN2O4/c1-8-7-9(5-6-10(8)15)13(19)17(3)11(12(18)16-2)14(20)21-4/h5-7,11H,1-4H3,(H,16,18)
InChIKeyXKUUGTQXJIIGOK-UHFFFAOYSA-N
MW404.20 g/mol
LogP0.96
Rot. Bonds4

About methyl 2-[(4-iodo-3-methylbenzoyl)-methylamino]-3-(methylamino)-3-oxopropanoate

methyl 2-[(4-iodo-3-methylbenzoyl)-methylamino]-3-(methylamino)-3-oxopropanoate (PubChem CID 170986207) has the molecular formula C14H17IN2O4 and a molecular weight of 404.20 g/mol. Its IUPAC name is methyl 2-[(4-iodo-3-methylbenzoyl)-methylamino]-3-(methylamino)-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 2-[(4-iodo-3-methylbenzoyl)-methylamino]-3-(methylamino)-3-oxopropanoate
PubChem CID170986207
Molecular FormulaC14H17IN2O4
Molecular Weight404.20 g/mol
Exact Mass404.02
IUPAC Namemethyl 2-[(4-iodo-3-methylbenzoyl)-methylamino]-3-(methylamino)-3-oxopropanoate
SMILESCNC(=O)C(C(=O)OC)N(C)C(=O)c1ccc(I)c(C)c1
InChIInChI=1S/C14H17IN2O4/c1-8-7-9(5-6-10(8)15)13(19)17(3)11(12(18)16-2)14(20)21-4/h5-7,11H,1-4H3,(H,16,18)
InChIKeyXKUUGTQXJIIGOK-UHFFFAOYSA-N
XLogP0.96
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.20
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[[4-[2-(4-carbamoylphenyl)ethynyl]benzoyl]-methylamino]-3-(methylamino)-3-oxopropanoate
CID 71273065
methyl 2-[[4-[2-[4-(dimethoxymethyl)phenyl]ethynyl]benzoyl]-methylamino]-3-(methylamino)-3-oxopropanoate
CID 86679263
methyl 2-[[4-[2-[4-[(cyclopropylamino)methyl]phenyl]ethynyl]benzoyl]-methylamino]-3-(methylamino)-3-oxopropanoate
CID 71268295
methyl 2-[[4-[4-[(cyclopropylamino)methyl]phenyl]benzoyl]-methylamino]-3-(methylamino)-3-oxopropanoate
CID 89447936
2-[[4-(3,4-dimethoxyphenyl)benzoyl]-methylamino]-N-hydroxy-N'-methylpropanediamide
CID 89413511
2-[[4-(3-fluoro-4-methoxyphenyl)benzoyl]-methylamino]-N-hydroxy-N'-methylpropanediamide
CID 89412940
3-hydroxy-4-iodo-N-methyl-N-[2-methyl-3-(methylamino)-3-oxopropyl]benzamide
CID 104629307
N-hydroxy-N'-methyl-2-[methyl-[4-(trifluoromethoxy)benzoyl]amino]propanediamide
CID 89413412
N-hydroxy-2-[[4-[2-(6-methoxy-3-pyridinyl)ethynyl]benzoyl]-methylamino]-N'-methylpropanediamide
CID 89413478
N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-4-[4-(3-methoxyprop-1-ynyl)phenyl]-N-methylbenzamide
CID 153036090
N-hydroxy-2-[[4-(6-methoxy-3-pyridinyl)benzoyl]-methylamino]-N'-methylpropanediamide
CID 89412972
N-hydroxy-2-[[4-(3-hydroxyprop-1-ynyl)benzoyl]-methylamino]-N'-methylpropanediamide
CID 130207847

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-iodo-3-methylbenzoyl)-methylamino]-3-(methylamino)-3-oxopropanoate?
The IUPAC name of methyl 2-[(4-iodo-3-methylbenzoyl)-methylamino]-3-(methylamino)-3-oxopropanoate (CID 170986207) is methyl 2-[(4-iodo-3-methylbenzoyl)-methylamino]-3-(methylamino)-3-oxopropanoate.
What is the SMILES notation for methyl 2-[(4-iodo-3-methylbenzoyl)-methylamino]-3-(methylamino)-3-oxopropanoate?
The canonical SMILES for methyl 2-[(4-iodo-3-methylbenzoyl)-methylamino]-3-(methylamino)-3-oxopropanoate is CNC(=O)C(C(=O)OC)N(C)C(=O)c1ccc(I)c(C)c1.
What is the InChIKey of methyl 2-[(4-iodo-3-methylbenzoyl)-methylamino]-3-(methylamino)-3-oxopropanoate?
The InChIKey is XKUUGTQXJIIGOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17IN2O4/c1-8-7-9(5-6-10(8)15)13(19)17(3)11(12(18)16-2)14(20)21-4/h5-7,11H,1-4H3,(H,16,18).
What are the key properties of methyl 2-[(4-iodo-3-methylbenzoyl)-methylamino]-3-(methylamino)-3-oxopropanoate?
methyl 2-[(4-iodo-3-methylbenzoyl)-methylamino]-3-(methylamino)-3-oxopropanoate has a molecular weight of 404.20 g/mol, XLogP of 0.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-iodo-3-methylbenzoyl)-methylamino]-3-(methylamino)-3-oxopropanoate is sourced from PubChem (CID 170986207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).