ethyl 4-[[2-acetamido-3-(2-methylphenyl)prop-2-enoyl]amino]benzoate

C21H22N2O4 — CID 4929280

IUPACethyl 4-[[2-acetamido-3-(2-methylphenyl)prop-2-enoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C(=Cc2ccccc2C)NC(C)=O)cc1
InChIInChI=1S/C21H22N2O4/c1-4-27-21(26)16-9-11-18(12-10-16)23-20(25)19(22-15(3)24)13-17-8-6-5-7-14(17)2/h5-13H,4H2,1-3H3,(H,22,24)(H,23,25)
InChIKeyALCQBFAJCISYFD-UHFFFAOYSA-N
MW366.42 g/mol
LogP3.29
Rot. Bonds6

About ethyl 4-[[2-acetamido-3-(2-methylphenyl)prop-2-enoyl]amino]benzoate

ethyl 4-[[2-acetamido-3-(2-methylphenyl)prop-2-enoyl]amino]benzoate (PubChem CID 4929280) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is ethyl 4-[[2-acetamido-3-(2-methylphenyl)prop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-acetamido-3-(2-methylphenyl)prop-2-enoyl]amino]benzoate
PubChem CID4929280
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Nameethyl 4-[[2-acetamido-3-(2-methylphenyl)prop-2-enoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C(=Cc2ccccc2C)NC(C)=O)cc1
InChIInChI=1S/C21H22N2O4/c1-4-27-21(26)16-9-11-18(12-10-16)23-20(25)19(22-15(3)24)13-17-8-6-5-7-14(17)2/h5-13H,4H2,1-3H3,(H,22,24)(H,23,25)
InChIKeyALCQBFAJCISYFD-UHFFFAOYSA-N
XLogP3.29
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-acetamido-N-(4-anilinophenyl)-3-(2-methylphenyl)prop-2-enamide
CID 17285895
2-acetamido-N-(4-chlorophenyl)-3-(2-methylphenyl)prop-2-enamide
CID 4929239
(Z)-2-acetamido-N-(3,4-dimethylphenyl)-3-(2-methylphenyl)prop-2-enamide
CID 17285888
ethyl 4-[[(Z)-3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]prop-2-enoyl]amino]benzoate
CID 2296419
ethyl 4-[[3-phenyl-2-(3-phenylprop-2-enoylamino)prop-2-enoyl]amino]benzoate
CID 1327921
(Z)-2-acetamido-N-(3-acetamido-4-methylphenyl)-3-(2-methylphenyl)prop-2-enamide
CID 54777104
ethyl 4-[2-[3-[[(Z)-2-benzamido-3-(2-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate
CID 19313114
ethyl 4-[[(Z)-2-acetamido-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoyl]amino]benzoate
CID 2272772
(Z)-2-acetamido-N-(2-ethyl-6-methylphenyl)-3-(2-methylphenyl)prop-2-enamide
CID 17285918
2-acetamido-N-(3-methoxyphenyl)-3-(2-methylphenyl)prop-2-enamide
CID 4929290
2-acetamido-N-(2-hydroxyphenyl)-3-(2-methylphenyl)prop-2-enamide
CID 4929285
N-[(Z)-3-[4-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]anilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 23094519

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-acetamido-3-(2-methylphenyl)prop-2-enoyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-acetamido-3-(2-methylphenyl)prop-2-enoyl]amino]benzoate (CID 4929280) is ethyl 4-[[2-acetamido-3-(2-methylphenyl)prop-2-enoyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-acetamido-3-(2-methylphenyl)prop-2-enoyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-acetamido-3-(2-methylphenyl)prop-2-enoyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)C(=Cc2ccccc2C)NC(C)=O)cc1.
What is the InChIKey of ethyl 4-[[2-acetamido-3-(2-methylphenyl)prop-2-enoyl]amino]benzoate?
The InChIKey is ALCQBFAJCISYFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-4-27-21(26)16-9-11-18(12-10-16)23-20(25)19(22-15(3)24)13-17-8-6-5-7-14(17)2/h5-13H,4H2,1-3H3,(H,22,24)(H,23,25).
What are the key properties of ethyl 4-[[2-acetamido-3-(2-methylphenyl)prop-2-enoyl]amino]benzoate?
ethyl 4-[[2-acetamido-3-(2-methylphenyl)prop-2-enoyl]amino]benzoate has a molecular weight of 366.42 g/mol, XLogP of 3.29, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-acetamido-3-(2-methylphenyl)prop-2-enoyl]amino]benzoate is sourced from PubChem (CID 4929280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).