ethyl 2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]acetate

C13H16N2O3 — CID 113290856

IUPACethyl 2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]acetate
SMILESCCOC(=O)CNC(=O)/C=C/c1ccc(N)cc1
InChIInChI=1S/C13H16N2O3/c1-2-18-13(17)9-15-12(16)8-5-10-3-6-11(14)7-4-10/h3-8H,2,9,14H2,1H3,(H,15,16)/b8-5+
InChIKeyBPBHCVNXJWICSC-VMPITWQZSA-N
MW248.28 g/mol
LogP0.96
Rot. Bonds5

About ethyl 2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]acetate

ethyl 2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]acetate (PubChem CID 113290856) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is ethyl 2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]acetate
PubChem CID113290856
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Nameethyl 2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]acetate
SMILESCCOC(=O)CNC(=O)/C=C/c1ccc(N)cc1
InChIInChI=1S/C13H16N2O3/c1-2-18-13(17)9-15-12(16)8-5-10-3-6-11(14)7-4-10/h3-8H,2,9,14H2,1H3,(H,15,16)/b8-5+
InChIKeyBPBHCVNXJWICSC-VMPITWQZSA-N
XLogP0.96
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]acetate
CID 6087824
ethyl 2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]acetate
CID 6269553
ethyl 2-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]acetate
CID 60817403
(E)-3-(4-aminophenyl)-N-(2-ethyl-2-hydroxybutyl)prop-2-enamide
CID 115344367
(E)-3-(4-aminophenyl)-N-(3-methyl-2-oxobutyl)prop-2-enamide
CID 59531443
(E)-3-(4-aminophenyl)-N-(2,2-dimethylbutyl)prop-2-enamide
CID 103461593
methyl 4-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]butanoate
CID 115343650
ethyl 2-[[(E)-3-(furan-3-yl)prop-2-enoyl]amino]acetate
CID 2246384
2-[[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]methyl]-2-ethylbutanoic acid
CID 115430395
ethyl 2-[3-(2,6-dichlorophenyl)prop-2-enoylamino]acetate
CID 2931083
(E)-3-(4-aminophenyl)-N-[(4-methylphenyl)methyl]prop-2-enamide
CID 84557574
methyl 2-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]acetate
CID 43404674

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]acetate?
The IUPAC name of ethyl 2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]acetate (CID 113290856) is ethyl 2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]acetate?
The canonical SMILES for ethyl 2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]acetate is CCOC(=O)CNC(=O)/C=C/c1ccc(N)cc1.
What is the InChIKey of ethyl 2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]acetate?
The InChIKey is BPBHCVNXJWICSC-VMPITWQZSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-2-18-13(17)9-15-12(16)8-5-10-3-6-11(14)7-4-10/h3-8H,2,9,14H2,1H3,(H,15,16)/b8-5+.
What are the key properties of ethyl 2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]acetate?
ethyl 2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]acetate has a molecular weight of 248.28 g/mol, XLogP of 0.96, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]acetate is sourced from PubChem (CID 113290856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).