ethyl (E)-3-[4-[[2-[4-(2-amino-2-oxoethyl)phenoxy]acetyl]amino]phenyl]prop-2-enoate

C21H22N2O5 — CID 48673580

IUPACethyl (E)-3-[4-[[2-[4-(2-amino-2-oxoethyl)phenoxy]acetyl]amino]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(NC(=O)COc2ccc(CC(N)=O)cc2)cc1
InChIInChI=1S/C21H22N2O5/c1-2-27-21(26)12-7-15-3-8-17(9-4-15)23-20(25)14-28-18-10-5-16(6-11-18)13-19(22)24/h3-12H,2,13-14H2,1H3,(H2,22,24)(H,23,25)/b12-7+
InChIKeyUSCGSCQMXSREAD-KPKJPENVSA-N
MW382.42 g/mol
LogP2.31
Rot. Bonds9

About ethyl (E)-3-[4-[[2-[4-(2-amino-2-oxoethyl)phenoxy]acetyl]amino]phenyl]prop-2-enoate

ethyl (E)-3-[4-[[2-[4-(2-amino-2-oxoethyl)phenoxy]acetyl]amino]phenyl]prop-2-enoate (PubChem CID 48673580) has the molecular formula C21H22N2O5 and a molecular weight of 382.42 g/mol. Its IUPAC name is ethyl (E)-3-[4-[[2-[4-(2-amino-2-oxoethyl)phenoxy]acetyl]amino]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-[[2-[4-(2-amino-2-oxoethyl)phenoxy]acetyl]amino]phenyl]prop-2-enoate
PubChem CID48673580
Molecular FormulaC21H22N2O5
Molecular Weight382.42 g/mol
Exact Mass382.15
IUPAC Nameethyl (E)-3-[4-[[2-[4-(2-amino-2-oxoethyl)phenoxy]acetyl]amino]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(NC(=O)COc2ccc(CC(N)=O)cc2)cc1
InChIInChI=1S/C21H22N2O5/c1-2-27-21(26)12-7-15-3-8-17(9-4-15)23-20(25)14-28-18-10-5-16(6-11-18)13-19(22)24/h3-12H,2,13-14H2,1H3,(H2,22,24)(H,23,25)/b12-7+
InChIKeyUSCGSCQMXSREAD-KPKJPENVSA-N
XLogP2.31
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-ethylanilino)-2-oxoethyl] 3-(4-ethoxyphenyl)prop-2-enoate
CID 71953242
[2-(4-methylanilino)-2-oxoethyl] (E)-3-[4-[(4-chlorophenyl)methoxy]phenyl]prop-2-enoate
CID 1193087
ethyl (E)-3-[4-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]phenyl]prop-2-enoate
CID 24529994
ethyl (E)-3-[4-[(2-phenoxyacetyl)carbamothioylamino]phenyl]prop-2-enoate
CID 59787042
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-(4-ethoxyphenyl)prop-2-enoate
CID 71953261
ethyl (E)-3-[4-[[2-(2-methylphenyl)acetyl]amino]phenyl]prop-2-enoate
CID 27902551
methyl 2-[4-[2-(4-ethoxyanilino)-2-oxoethoxy]phenyl]acetate
CID 7695236
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 7187349
2-(4-methylphenoxy)-N-(4-methylphenyl)acetamide
CID 681889
N-[4-(carbamoylamino)phenyl]-2-(4-ethylphenoxy)acetamide
CID 33152476
(2-anilino-2-oxoethyl) 3-(4-methylphenyl)prop-2-enoate
CID 725024
ethyl (E)-3-[4-[3-(3,5-dimethoxyphenyl)propanoylamino]phenyl]prop-2-enoate
CID 24530008

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-[[2-[4-(2-amino-2-oxoethyl)phenoxy]acetyl]amino]phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-[[2-[4-(2-amino-2-oxoethyl)phenoxy]acetyl]amino]phenyl]prop-2-enoate (CID 48673580) is ethyl (E)-3-[4-[[2-[4-(2-amino-2-oxoethyl)phenoxy]acetyl]amino]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-[[2-[4-(2-amino-2-oxoethyl)phenoxy]acetyl]amino]phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-[[2-[4-(2-amino-2-oxoethyl)phenoxy]acetyl]amino]phenyl]prop-2-enoate is CCOC(=O)/C=C/c1ccc(NC(=O)COc2ccc(CC(N)=O)cc2)cc1.
What is the InChIKey of ethyl (E)-3-[4-[[2-[4-(2-amino-2-oxoethyl)phenoxy]acetyl]amino]phenyl]prop-2-enoate?
The InChIKey is USCGSCQMXSREAD-KPKJPENVSA-N. The full InChI is InChI=1S/C21H22N2O5/c1-2-27-21(26)12-7-15-3-8-17(9-4-15)23-20(25)14-28-18-10-5-16(6-11-18)13-19(22)24/h3-12H,2,13-14H2,1H3,(H2,22,24)(H,23,25)/b12-7+.
What are the key properties of ethyl (E)-3-[4-[[2-[4-(2-amino-2-oxoethyl)phenoxy]acetyl]amino]phenyl]prop-2-enoate?
ethyl (E)-3-[4-[[2-[4-(2-amino-2-oxoethyl)phenoxy]acetyl]amino]phenyl]prop-2-enoate has a molecular weight of 382.42 g/mol, XLogP of 2.31, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-[[2-[4-(2-amino-2-oxoethyl)phenoxy]acetyl]amino]phenyl]prop-2-enoate is sourced from PubChem (CID 48673580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).