ethyl (E)-4-(2-cyano-6-methoxyanilino)but-2-enoate

C14H16N2O3 — CID 107467558

IUPACethyl (E)-4-(2-cyano-6-methoxyanilino)but-2-enoate
SMILESCCOC(=O)/C=C/CNc1c(C#N)cccc1OC
InChIInChI=1S/C14H16N2O3/c1-3-19-13(17)8-5-9-16-14-11(10-15)6-4-7-12(14)18-2/h4-8,16H,3,9H2,1-2H3/b8-5+
InChIKeyPPKJPYGGZDPJKD-VMPITWQZSA-N
MW260.29 g/mol
LogP2.10
Rot. Bonds6

About ethyl (E)-4-(2-cyano-6-methoxyanilino)but-2-enoate

ethyl (E)-4-(2-cyano-6-methoxyanilino)but-2-enoate (PubChem CID 107467558) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is ethyl (E)-4-(2-cyano-6-methoxyanilino)but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-(2-cyano-6-methoxyanilino)but-2-enoate
PubChem CID107467558
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Nameethyl (E)-4-(2-cyano-6-methoxyanilino)but-2-enoate
SMILESCCOC(=O)/C=C/CNc1c(C#N)cccc1OC
InChIInChI=1S/C14H16N2O3/c1-3-19-13(17)8-5-9-16-14-11(10-15)6-4-7-12(14)18-2/h4-8,16H,3,9H2,1-2H3/b8-5+
InChIKeyPPKJPYGGZDPJKD-VMPITWQZSA-N
XLogP2.10
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(2-cyano-6-methoxyanilino)-2-methylpropanoate
CID 107467674
ethyl (E)-4-(2,6-diethylanilino)but-2-enoate
CID 80547769
ethyl (E)-4-(2,6-difluoroanilino)but-2-enoate
CID 80547498
ethyl (E)-4-(3-methoxyanilino)but-2-enoate
CID 80546156
2-amino-3-(2-cyano-6-methoxyanilino)propanamide
CID 107468750
2-(2-ethoxyethylamino)-3-methoxybenzonitrile
CID 107467427
2-(2,2-diethoxyethylamino)-3-methoxybenzonitrile
CID 107467407
2-(2-hydroxybutylamino)-3-methoxybenzonitrile
CID 107467370
ethyl (E)-4-[4-cyano-3-(trifluoromethyl)anilino]but-2-enoate
CID 80546389
N-(2-cyano-6-methoxyphenyl)formamide
CID 107468180
ethyl (E)-4-(5-cyano-2-methylanilino)but-2-enoate
CID 80548112
ethyl (E)-4-(4-chloro-3-methoxyanilino)but-2-enoate
CID 107621547

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-(2-cyano-6-methoxyanilino)but-2-enoate?
The IUPAC name of ethyl (E)-4-(2-cyano-6-methoxyanilino)but-2-enoate (CID 107467558) is ethyl (E)-4-(2-cyano-6-methoxyanilino)but-2-enoate.
What is the SMILES notation for ethyl (E)-4-(2-cyano-6-methoxyanilino)but-2-enoate?
The canonical SMILES for ethyl (E)-4-(2-cyano-6-methoxyanilino)but-2-enoate is CCOC(=O)/C=C/CNc1c(C#N)cccc1OC.
What is the InChIKey of ethyl (E)-4-(2-cyano-6-methoxyanilino)but-2-enoate?
The InChIKey is PPKJPYGGZDPJKD-VMPITWQZSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-3-19-13(17)8-5-9-16-14-11(10-15)6-4-7-12(14)18-2/h4-8,16H,3,9H2,1-2H3/b8-5+.
What are the key properties of ethyl (E)-4-(2-cyano-6-methoxyanilino)but-2-enoate?
ethyl (E)-4-(2-cyano-6-methoxyanilino)but-2-enoate has a molecular weight of 260.29 g/mol, XLogP of 2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-(2-cyano-6-methoxyanilino)but-2-enoate is sourced from PubChem (CID 107467558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).