[2-(4-acetamidoanilino)-2-oxoethyl] 2-[[(E)-3-phenylprop-2-enoyl]amino]acetate

C21H21N3O5 — CID 7991851

IUPAC[2-(4-acetamidoanilino)-2-oxoethyl] 2-[[(E)-3-phenylprop-2-enoyl]amino]acetate
SMILESCC(=O)Nc1ccc(NC(=O)COC(=O)CNC(=O)/C=C/c2ccccc2)cc1
InChIInChI=1S/C21H21N3O5/c1-15(25)23-17-8-10-18(11-9-17)24-20(27)14-29-21(28)13-22-19(26)12-7-16-5-3-2-4-6-16/h2-12H,13-14H2,1H3,(H,22,26)(H,23,25)(H,24,27)/b12-7+
InChIKeyYUOXPYRZDKNFBA-KPKJPENVSA-N
MW395.42 g/mol
LogP1.96
Rot. Bonds8

About [2-(4-acetamidoanilino)-2-oxoethyl] 2-[[(E)-3-phenylprop-2-enoyl]amino]acetate

[2-(4-acetamidoanilino)-2-oxoethyl] 2-[[(E)-3-phenylprop-2-enoyl]amino]acetate (PubChem CID 7991851) has the molecular formula C21H21N3O5 and a molecular weight of 395.42 g/mol. Its IUPAC name is [2-(4-acetamidoanilino)-2-oxoethyl] 2-[[(E)-3-phenylprop-2-enoyl]amino]acetate.

Molecular Properties

Compound Name[2-(4-acetamidoanilino)-2-oxoethyl] 2-[[(E)-3-phenylprop-2-enoyl]amino]acetate
PubChem CID7991851
Molecular FormulaC21H21N3O5
Molecular Weight395.42 g/mol
Exact Mass395.15
IUPAC Name[2-(4-acetamidoanilino)-2-oxoethyl] 2-[[(E)-3-phenylprop-2-enoyl]amino]acetate
SMILESCC(=O)Nc1ccc(NC(=O)COC(=O)CNC(=O)/C=C/c2ccccc2)cc1
InChIInChI=1S/C21H21N3O5/c1-15(25)23-17-8-10-18(11-9-17)24-20(27)14-29-21(28)13-22-19(26)12-7-16-5-3-2-4-6-16/h2-12H,13-14H2,1H3,(H,22,26)(H,23,25)(H,24,27)/b12-7+
InChIKeyYUOXPYRZDKNFBA-KPKJPENVSA-N
XLogP1.96
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(3-methoxyanilino)-2-oxoethyl] 2-[[(E)-3-phenylprop-2-enoyl]amino]acetate
CID 7991685
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2-[[(E)-3-phenylprop-2-enoyl]amino]acetate
CID 7991402
[2-(2,6-difluoroanilino)-2-oxoethyl] 2-[[(E)-3-phenylprop-2-enoyl]amino]acetate
CID 7991718
(E)-N-[2-(4-methylanilino)-2-oxoethyl]-3-phenylprop-2-enamide
CID 9411615
[2-(4-chloro-2-methylanilino)-2-oxoethyl] 2-[[(E)-3-phenylprop-2-enoyl]amino]acetate
CID 7991335
methyl 2-(3-phenylprop-2-enoylamino)acetate
CID 582979
(E)-N-[4-[(2-methoxyacetyl)amino]phenyl]-3-phenylprop-2-enamide
CID 35332007
[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-[[(E)-3-phenylprop-2-enoyl]amino]acetate
CID 7991478
(E)-N-[2-(3-methylanilino)-2-oxoethyl]-3-phenylprop-2-enamide
CID 9341605
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-phenylprop-2-enoate
CID 71953472
(2-anilino-2-oxoethyl) 2-[(4-acetamidophenyl)sulfonylamino]acetate
CID 7826786
methyl N-[4-[[[2-[[(E)-3-phenylprop-2-enoyl]amino]acetyl]amino]methyl]phenyl]carbamate
CID 55845795

Frequently Asked Questions

What is the IUPAC name of [2-(4-acetamidoanilino)-2-oxoethyl] 2-[[(E)-3-phenylprop-2-enoyl]amino]acetate?
The IUPAC name of [2-(4-acetamidoanilino)-2-oxoethyl] 2-[[(E)-3-phenylprop-2-enoyl]amino]acetate (CID 7991851) is [2-(4-acetamidoanilino)-2-oxoethyl] 2-[[(E)-3-phenylprop-2-enoyl]amino]acetate.
What is the SMILES notation for [2-(4-acetamidoanilino)-2-oxoethyl] 2-[[(E)-3-phenylprop-2-enoyl]amino]acetate?
The canonical SMILES for [2-(4-acetamidoanilino)-2-oxoethyl] 2-[[(E)-3-phenylprop-2-enoyl]amino]acetate is CC(=O)Nc1ccc(NC(=O)COC(=O)CNC(=O)/C=C/c2ccccc2)cc1.
What is the InChIKey of [2-(4-acetamidoanilino)-2-oxoethyl] 2-[[(E)-3-phenylprop-2-enoyl]amino]acetate?
The InChIKey is YUOXPYRZDKNFBA-KPKJPENVSA-N. The full InChI is InChI=1S/C21H21N3O5/c1-15(25)23-17-8-10-18(11-9-17)24-20(27)14-29-21(28)13-22-19(26)12-7-16-5-3-2-4-6-16/h2-12H,13-14H2,1H3,(H,22,26)(H,23,25)(H,24,27)/b12-7+.
What are the key properties of [2-(4-acetamidoanilino)-2-oxoethyl] 2-[[(E)-3-phenylprop-2-enoyl]amino]acetate?
[2-(4-acetamidoanilino)-2-oxoethyl] 2-[[(E)-3-phenylprop-2-enoyl]amino]acetate has a molecular weight of 395.42 g/mol, XLogP of 1.96, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-acetamidoanilino)-2-oxoethyl] 2-[[(E)-3-phenylprop-2-enoyl]amino]acetate is sourced from PubChem (CID 7991851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).