methyl 2-(3-acetyl-N-methylanilino)-3-methoxyprop-2-enoate

C14H17NO4 — CID 54423458

IUPACmethyl 2-(3-acetyl-N-methylanilino)-3-methoxyprop-2-enoate
SMILESCOC=C(C(=O)OC)N(C)c1cccc(C(C)=O)c1
InChIInChI=1S/C14H17NO4/c1-10(16)11-6-5-7-12(8-11)15(2)13(9-18-3)14(17)19-4/h5-9H,1-4H3
InChIKeyWCKRGWSJLGWJAI-UHFFFAOYSA-N
MW263.29 g/mol
LogP1.99
Rot. Bonds5

About methyl 2-(3-acetyl-N-methylanilino)-3-methoxyprop-2-enoate

methyl 2-(3-acetyl-N-methylanilino)-3-methoxyprop-2-enoate (PubChem CID 54423458) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is methyl 2-(3-acetyl-N-methylanilino)-3-methoxyprop-2-enoate.

Molecular Properties

Compound Namemethyl 2-(3-acetyl-N-methylanilino)-3-methoxyprop-2-enoate
PubChem CID54423458
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Namemethyl 2-(3-acetyl-N-methylanilino)-3-methoxyprop-2-enoate
SMILESCOC=C(C(=O)OC)N(C)c1cccc(C(C)=O)c1
InChIInChI=1S/C14H17NO4/c1-10(16)11-6-5-7-12(8-11)15(2)13(9-18-3)14(17)19-4/h5-9H,1-4H3
InChIKeyWCKRGWSJLGWJAI-UHFFFAOYSA-N
XLogP1.99
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (Z)-2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-N-methylanilino]-3-methoxyprop-2-enoate
CID 173287508
methyl (Z)-2-(3-bromo-N-methylanilino)-3-methoxyprop-2-enoate
CID 146341710
methyl 2-(3-acetylphenyl)sulfanyl-3-methoxyprop-2-enoate
CID 54538284
4-(3-acetyl-N-methylanilino)benzoic acid
CID 117029329
methyl N-(3-carbamothioylphenyl)-N-methylcarbamate
CID 62969639
methyl 3-acetylbenzoate
CID 15094405
4-(3-acetyl-N-methylanilino)butan-2-one
CID 117029542
N-(3-acetylphenyl)-3-(dimethylamino)benzamide
CID 7922589
N-[3-(3-ethoxyprop-2-enoyl)phenyl]-N-methylacetamide
CID 72805670
1-[3-(3-acetylphenyl)sulfanyloxysulfanylphenyl]ethanone
CID 174717527
methyl 3-methoxy-2-[methyl-(4-phenylpyrimidin-2-yl)amino]prop-2-enoate
CID 54305941
N'-(3-acetylphenyl)-N'-hydroxybutanediamide
CID 174524493

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-acetyl-N-methylanilino)-3-methoxyprop-2-enoate?
The IUPAC name of methyl 2-(3-acetyl-N-methylanilino)-3-methoxyprop-2-enoate (CID 54423458) is methyl 2-(3-acetyl-N-methylanilino)-3-methoxyprop-2-enoate.
What is the SMILES notation for methyl 2-(3-acetyl-N-methylanilino)-3-methoxyprop-2-enoate?
The canonical SMILES for methyl 2-(3-acetyl-N-methylanilino)-3-methoxyprop-2-enoate is COC=C(C(=O)OC)N(C)c1cccc(C(C)=O)c1.
What is the InChIKey of methyl 2-(3-acetyl-N-methylanilino)-3-methoxyprop-2-enoate?
The InChIKey is WCKRGWSJLGWJAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4/c1-10(16)11-6-5-7-12(8-11)15(2)13(9-18-3)14(17)19-4/h5-9H,1-4H3.
What are the key properties of methyl 2-(3-acetyl-N-methylanilino)-3-methoxyprop-2-enoate?
methyl 2-(3-acetyl-N-methylanilino)-3-methoxyprop-2-enoate has a molecular weight of 263.29 g/mol, XLogP of 1.99, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-acetyl-N-methylanilino)-3-methoxyprop-2-enoate is sourced from PubChem (CID 54423458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).