methyl 4-[methyl(2-methylprop-2-enoyl)amino]benzoate

C13H15NO3 — CID 25138779

IUPACmethyl 4-[methyl(2-methylprop-2-enoyl)amino]benzoate
SMILESC=C(C)C(=O)N(C)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C13H15NO3/c1-9(2)12(15)14(3)11-7-5-10(6-8-11)13(16)17-4/h5-8H,1H2,2-4H3
InChIKeyABMMQKMZGDCMDF-UHFFFAOYSA-N
MW233.27 g/mol
LogP2.01
Rot. Bonds3

About methyl 4-[methyl(2-methylprop-2-enoyl)amino]benzoate

methyl 4-[methyl(2-methylprop-2-enoyl)amino]benzoate (PubChem CID 25138779) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is methyl 4-[methyl(2-methylprop-2-enoyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[methyl(2-methylprop-2-enoyl)amino]benzoate
PubChem CID25138779
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Namemethyl 4-[methyl(2-methylprop-2-enoyl)amino]benzoate
SMILESC=C(C)C(=O)N(C)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C13H15NO3/c1-9(2)12(15)14(3)11-7-5-10(6-8-11)13(16)17-4/h5-8H,1H2,2-4H3
InChIKeyABMMQKMZGDCMDF-UHFFFAOYSA-N
XLogP2.01
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(4-methoxycarbonyl-N-methylanilino)benzoate
CID 11335546
methyl 4-(4-methoxycarbonyl-N-(4-methoxycarbonylphenyl)anilino)benzoate
CID 143837659
methyl 4-[methyl(nitroso)amino]benzoate
CID 72697074
methyl 4-(N-(4-methoxycarbonylphenyl)-4-methylanilino)benzoate
CID 102198007
methyl N-(4-acetylphenyl)-N-methylcarbamate
CID 132820157
methyl 4-[methyl-[4-[methyl-[4-[methyl-(4-nitrobenzoyl)amino]benzoyl]amino]benzoyl]amino]benzoate
CID 132533381
1-methoxycarbonyl-4-[methyl(sulfinato)amino]benzene
CID 174542408
dimethyl benzene-1,4-dicarboxylate;urea
CID 138489958
methyl 4-[bis(prop-2-enyl)amino]benzoate
CID 11806509
ethene;4-methoxycarbonylbenzenecarboperoxoic acid
CID 87669855
CID 170307924
CID 170307924
methyl 4-[1-(trifluoromethylsulfonyloxy)ethenyl]benzoate
CID 11066856

Frequently Asked Questions

What is the IUPAC name of methyl 4-[methyl(2-methylprop-2-enoyl)amino]benzoate?
The IUPAC name of methyl 4-[methyl(2-methylprop-2-enoyl)amino]benzoate (CID 25138779) is methyl 4-[methyl(2-methylprop-2-enoyl)amino]benzoate.
What is the SMILES notation for methyl 4-[methyl(2-methylprop-2-enoyl)amino]benzoate?
The canonical SMILES for methyl 4-[methyl(2-methylprop-2-enoyl)amino]benzoate is C=C(C)C(=O)N(C)c1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[methyl(2-methylprop-2-enoyl)amino]benzoate?
The InChIKey is ABMMQKMZGDCMDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c1-9(2)12(15)14(3)11-7-5-10(6-8-11)13(16)17-4/h5-8H,1H2,2-4H3.
What are the key properties of methyl 4-[methyl(2-methylprop-2-enoyl)amino]benzoate?
methyl 4-[methyl(2-methylprop-2-enoyl)amino]benzoate has a molecular weight of 233.27 g/mol, XLogP of 2.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[methyl(2-methylprop-2-enoyl)amino]benzoate is sourced from PubChem (CID 25138779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).