ethyl (E)-4-(5-cyano-2-methylanilino)but-2-enoate

C14H16N2O2 — CID 80548112

IUPACethyl (E)-4-(5-cyano-2-methylanilino)but-2-enoate
SMILESCCOC(=O)/C=C/CNc1cc(C#N)ccc1C
InChIInChI=1S/C14H16N2O2/c1-3-18-14(17)5-4-8-16-13-9-12(10-15)7-6-11(13)2/h4-7,9,16H,3,8H2,1-2H3/b5-4+
InChIKeyMANDSMAAUGQWSE-SNAWJCMRSA-N
MW244.29 g/mol
LogP2.40
Rot. Bonds5

About ethyl (E)-4-(5-cyano-2-methylanilino)but-2-enoate

ethyl (E)-4-(5-cyano-2-methylanilino)but-2-enoate (PubChem CID 80548112) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is ethyl (E)-4-(5-cyano-2-methylanilino)but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-(5-cyano-2-methylanilino)but-2-enoate
PubChem CID80548112
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Nameethyl (E)-4-(5-cyano-2-methylanilino)but-2-enoate
SMILESCCOC(=O)/C=C/CNc1cc(C#N)ccc1C
InChIInChI=1S/C14H16N2O2/c1-3-18-14(17)5-4-8-16-13-9-12(10-15)7-6-11(13)2/h4-7,9,16H,3,8H2,1-2H3/b5-4+
InChIKeyMANDSMAAUGQWSE-SNAWJCMRSA-N
XLogP2.40
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (Z)-4-(5-cyano-2-methylanilino)-2-ethylbut-2-enoate
CID 103248486
ethyl 2-[(5-cyano-2-methylanilino)methyl]prop-2-enoate
CID 103248505
3-(ethylamino)-4-methylbenzonitrile
CID 62105760
4-methyl-3-(3-phenylprop-2-enylamino)benzonitrile
CID 76940292
ethyl (E)-4-(2,4-dibromoanilino)but-2-enoate
CID 80548099
ethyl (E)-4-(2-bromoanilino)but-2-enoate
CID 80546197
2-(5-cyano-2-methylanilino)-N-ethylacetamide
CID 62059546
ethyl 4-(5-chloro-2-hydroxyanilino)but-2-enoate
CID 91051560
(E)-4-(4-cyano-2-methoxyanilino)but-2-enoic acid
CID 103266402
4-methyl-3-(2-methylidenebutylamino)benzonitrile
CID 66044026
ethyl (E)-4-(4-cyano-N-methylanilino)but-2-enoate
CID 80549808
2-amino-3-(5-cyano-2-methylanilino)propanoic acid
CID 103248485

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-(5-cyano-2-methylanilino)but-2-enoate?
The IUPAC name of ethyl (E)-4-(5-cyano-2-methylanilino)but-2-enoate (CID 80548112) is ethyl (E)-4-(5-cyano-2-methylanilino)but-2-enoate.
What is the SMILES notation for ethyl (E)-4-(5-cyano-2-methylanilino)but-2-enoate?
The canonical SMILES for ethyl (E)-4-(5-cyano-2-methylanilino)but-2-enoate is CCOC(=O)/C=C/CNc1cc(C#N)ccc1C.
What is the InChIKey of ethyl (E)-4-(5-cyano-2-methylanilino)but-2-enoate?
The InChIKey is MANDSMAAUGQWSE-SNAWJCMRSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-3-18-14(17)5-4-8-16-13-9-12(10-15)7-6-11(13)2/h4-7,9,16H,3,8H2,1-2H3/b5-4+.
What are the key properties of ethyl (E)-4-(5-cyano-2-methylanilino)but-2-enoate?
ethyl (E)-4-(5-cyano-2-methylanilino)but-2-enoate has a molecular weight of 244.29 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-(5-cyano-2-methylanilino)but-2-enoate is sourced from PubChem (CID 80548112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).