[2-(dimethylamino)-2-oxoethyl] 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate

C21H22N2O5 — CID 7982534

IUPAC[2-(dimethylamino)-2-oxoethyl] 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate
SMILESCOc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)OCC(=O)N(C)C)cc1
InChIInChI=1S/C21H22N2O5/c1-23(2)20(25)14-28-21(26)17-6-4-5-7-18(17)22-19(24)13-10-15-8-11-16(27-3)12-9-15/h4-13H,14H2,1-3H3,(H,22,24)/b13-10+
InChIKeyBEKSMMQAHLDHKU-JLHYYAGUSA-N
MW382.42 g/mol
LogP2.59
Rot. Bonds7

About [2-(dimethylamino)-2-oxoethyl] 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate

[2-(dimethylamino)-2-oxoethyl] 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate (PubChem CID 7982534) has the molecular formula C21H22N2O5 and a molecular weight of 382.42 g/mol. Its IUPAC name is [2-(dimethylamino)-2-oxoethyl] 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Name[2-(dimethylamino)-2-oxoethyl] 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate
PubChem CID7982534
Molecular FormulaC21H22N2O5
Molecular Weight382.42 g/mol
Exact Mass382.15
IUPAC Name[2-(dimethylamino)-2-oxoethyl] 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate
SMILESCOc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)OCC(=O)N(C)C)cc1
InChIInChI=1S/C21H22N2O5/c1-23(2)20(25)14-28-21(26)17-6-4-5-7-18(17)22-19(24)13-10-15-8-11-16(27-3)12-9-15/h4-13H,14H2,1-3H3,(H,22,24)/b13-10+
InChIKeyBEKSMMQAHLDHKU-JLHYYAGUSA-N
XLogP2.59
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-(dimethylamino)-2-oxoethyl] 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate with MolForge

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Related Compounds

(2-amino-2-oxoethyl) 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate
CID 2593504
2-chloroprop-2-enyl 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate
CID 16570152
ethyl 4-[2-[2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoyl]oxyacetyl]piperazine-1-carboxylate
CID 29318922
(1,3-dioxoisoindol-2-yl)methyl 2-[[(Z)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate
CID 97424187
[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate
CID 34191949
[2-(2-methylpiperidin-1-yl)-2-oxoethyl] 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate
CID 42974308
[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate
CID 16543394
(E)-N-(2-benzoylphenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 99996652
ethyl 2-[3-(4-fluorophenyl)prop-2-enoylamino]benzoate
CID 724690
(E)-N-[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 33256092
3-(4-methoxyphenyl)-N-naphthalen-1-ylprop-2-enamide
CID 668259
3-(4-methoxyphenyl)-N-(2-methylphenyl)prop-2-enamide
CID 5036068

Frequently Asked Questions

What is the IUPAC name of [2-(dimethylamino)-2-oxoethyl] 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate?
The IUPAC name of [2-(dimethylamino)-2-oxoethyl] 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate (CID 7982534) is [2-(dimethylamino)-2-oxoethyl] 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate.
What is the SMILES notation for [2-(dimethylamino)-2-oxoethyl] 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate?
The canonical SMILES for [2-(dimethylamino)-2-oxoethyl] 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate is COc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)OCC(=O)N(C)C)cc1.
What is the InChIKey of [2-(dimethylamino)-2-oxoethyl] 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate?
The InChIKey is BEKSMMQAHLDHKU-JLHYYAGUSA-N. The full InChI is InChI=1S/C21H22N2O5/c1-23(2)20(25)14-28-21(26)17-6-4-5-7-18(17)22-19(24)13-10-15-8-11-16(27-3)12-9-15/h4-13H,14H2,1-3H3,(H,22,24)/b13-10+.
What are the key properties of [2-(dimethylamino)-2-oxoethyl] 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate?
[2-(dimethylamino)-2-oxoethyl] 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate has a molecular weight of 382.42 g/mol, XLogP of 2.59, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dimethylamino)-2-oxoethyl] 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate is sourced from PubChem (CID 7982534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).