ethyl (E)-3-amino-3-(4-methoxyanilino)prop-2-enoate

C12H16N2O3 — CID 737874

IUPACethyl (E)-3-amino-3-(4-methoxyanilino)prop-2-enoate
SMILESCCOC(=O)/C=C(\N)Nc1ccc(OC)cc1
InChIInChI=1S/C12H16N2O3/c1-3-17-12(15)8-11(13)14-9-4-6-10(16-2)7-5-9/h4-8,14H,3,13H2,1-2H3/b11-8+
InChIKeyFZIXTHVCLPZQSM-DHZHZOJOSA-N
MW236.27 g/mol
LogP1.47
Rot. Bonds5

About ethyl (E)-3-amino-3-(4-methoxyanilino)prop-2-enoate

ethyl (E)-3-amino-3-(4-methoxyanilino)prop-2-enoate (PubChem CID 737874) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is ethyl (E)-3-amino-3-(4-methoxyanilino)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-amino-3-(4-methoxyanilino)prop-2-enoate
PubChem CID737874
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Nameethyl (E)-3-amino-3-(4-methoxyanilino)prop-2-enoate
SMILESCCOC(=O)/C=C(\N)Nc1ccc(OC)cc1
InChIInChI=1S/C12H16N2O3/c1-3-17-12(15)8-11(13)14-9-4-6-10(16-2)7-5-9/h4-8,14H,3,13H2,1-2H3/b11-8+
InChIKeyFZIXTHVCLPZQSM-DHZHZOJOSA-N
XLogP1.47
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.47
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

ethyl (Z)-3-(4-methoxyanilino)but-2-enoate
CID 5394780
ethyl (Z)-3-(4-methoxyanilino)-4-oxo-4-phenylbut-2-enoate
CID 118156749
ethyl (E)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-3-(4-methoxyanilino)undec-2-enoate
CID 12654232
ethyl (E)-3-[4-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]anilino]but-2-enoate
CID 5379118
ethyl (Z)-3-(4-methoxyphenoxy)but-2-enoate
CID 66894793
ethyl 3-(4-methoxyphenyl)-3-phenylprop-2-enoate
CID 85223132
ethyl (Z)-3-(4-methoxyphenyl)-3-phenylprop-2-enoate
CID 10967969
ethyl 4-(4-methoxyphenyl)-3-methylbut-2-enoate
CID 54482573
ethyl (Z)-3-(4-methoxyphenyl)-3-(4-methylphenyl)sulfonyloxyprop-2-enoate
CID 122220839
methyl (Z)-3-(4-methoxyanilino)-3-(4-methoxyphenyl)prop-2-enoate
CID 12660151
ethyl (NE)-N-[(4-methoxyphenyl)carbamoylimino]carbamate
CID 134895378
ethyl 3-amino-3-[3-(trifluoromethyl)anilino]prop-2-enoate
CID 2774309

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-amino-3-(4-methoxyanilino)prop-2-enoate?
The IUPAC name of ethyl (E)-3-amino-3-(4-methoxyanilino)prop-2-enoate (CID 737874) is ethyl (E)-3-amino-3-(4-methoxyanilino)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-amino-3-(4-methoxyanilino)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-amino-3-(4-methoxyanilino)prop-2-enoate is CCOC(=O)/C=C(\N)Nc1ccc(OC)cc1.
What is the InChIKey of ethyl (E)-3-amino-3-(4-methoxyanilino)prop-2-enoate?
The InChIKey is FZIXTHVCLPZQSM-DHZHZOJOSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-3-17-12(15)8-11(13)14-9-4-6-10(16-2)7-5-9/h4-8,14H,3,13H2,1-2H3/b11-8+.
What are the key properties of ethyl (E)-3-amino-3-(4-methoxyanilino)prop-2-enoate?
ethyl (E)-3-amino-3-(4-methoxyanilino)prop-2-enoate has a molecular weight of 236.27 g/mol, XLogP of 1.47, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-amino-3-(4-methoxyanilino)prop-2-enoate is sourced from PubChem (CID 737874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).