butyl (E)-3-(2-acetamido-4-methylphenyl)prop-2-enoate

C16H21NO3 — CID 11448750

IUPACbutyl (E)-3-(2-acetamido-4-methylphenyl)prop-2-enoate
SMILESCCCCOC(=O)/C=C/c1ccc(C)cc1NC(C)=O
InChIInChI=1S/C16H21NO3/c1-4-5-10-20-16(19)9-8-14-7-6-12(2)11-15(14)17-13(3)18/h6-9,11H,4-5,10H2,1-3H3,(H,17,18)/b9-8+
InChIKeyWCGXTZHXHPMZDX-CMDGGOBGSA-N
MW275.35 g/mol
LogP3.31
Rot. Bonds6

About butyl (E)-3-(2-acetamido-4-methylphenyl)prop-2-enoate

butyl (E)-3-(2-acetamido-4-methylphenyl)prop-2-enoate (PubChem CID 11448750) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is butyl (E)-3-(2-acetamido-4-methylphenyl)prop-2-enoate.

Molecular Properties

Compound Namebutyl (E)-3-(2-acetamido-4-methylphenyl)prop-2-enoate
PubChem CID11448750
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Namebutyl (E)-3-(2-acetamido-4-methylphenyl)prop-2-enoate
SMILESCCCCOC(=O)/C=C/c1ccc(C)cc1NC(C)=O
InChIInChI=1S/C16H21NO3/c1-4-5-10-20-16(19)9-8-14-7-6-12(2)11-15(14)17-13(3)18/h6-9,11H,4-5,10H2,1-3H3,(H,17,18)/b9-8+
InChIKeyWCGXTZHXHPMZDX-CMDGGOBGSA-N
XLogP3.31
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,4-dimethyl-N-(2-methylphenyl)-6-oxopyran-3-carboxamide
CID 917461
Ethyl 2-oxo-1,2-dihydroquinoline-3-carboxylate
CID 589276
[2-(2,5-Dimethylanilino)-2-oxoethyl] 3-methylbut-2-enoate
CID 2369102
(6-methyl-2-oxo-1H-quinolin-3-yl)methyl acetate
CID 664543
Diethyl 2-[(2,5-dimethylanilino)methylene]malonate
CID 2728229
(E)-3-[4-(3-methylbut-2-enyl)-3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]prop-2-enoic acid
CID 135304537
CID 646662
CID 646662
Methyl4-oxo-4-[3-(trifluoromethyl)anilino]-2-butenoate
CID 851916
Ethyl ({2-[(2,5-dimethylphenyl)amino]-2-oxoethyl}thio)acetate
CID 2188560
6-methyl-4-(3-toluidino)-5,6-dihydro-2H-pyran-2-one
CID 5068075
ethyl (E)-4-[2-[2-[[(E)-4-ethoxy-4-oxobut-2-enoyl]amino]phenyl]anilino]-4-oxobut-2-enoate
CID 5730500
1-O-ethyl 4-O-[2-(4-methylanilino)-2-oxoethyl] (E)-but-2-enedioate
CID 6370521

Frequently Asked Questions

What is the IUPAC name of butyl (E)-3-(2-acetamido-4-methylphenyl)prop-2-enoate?
The IUPAC name of butyl (E)-3-(2-acetamido-4-methylphenyl)prop-2-enoate (CID 11448750) is butyl (E)-3-(2-acetamido-4-methylphenyl)prop-2-enoate.
What is the SMILES notation for butyl (E)-3-(2-acetamido-4-methylphenyl)prop-2-enoate?
The canonical SMILES for butyl (E)-3-(2-acetamido-4-methylphenyl)prop-2-enoate is CCCCOC(=O)/C=C/c1ccc(C)cc1NC(C)=O.
What is the InChIKey of butyl (E)-3-(2-acetamido-4-methylphenyl)prop-2-enoate?
The InChIKey is WCGXTZHXHPMZDX-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H21NO3/c1-4-5-10-20-16(19)9-8-14-7-6-12(2)11-15(14)17-13(3)18/h6-9,11H,4-5,10H2,1-3H3,(H,17,18)/b9-8+.
What are the key properties of butyl (E)-3-(2-acetamido-4-methylphenyl)prop-2-enoate?
butyl (E)-3-(2-acetamido-4-methylphenyl)prop-2-enoate has a molecular weight of 275.35 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (E)-3-(2-acetamido-4-methylphenyl)prop-2-enoate is sourced from PubChem (CID 11448750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).