ethyl 2-[(5-cyano-2-methylanilino)methyl]prop-2-enoate

C14H16N2O2 — CID 103248505

IUPACethyl 2-[(5-cyano-2-methylanilino)methyl]prop-2-enoate
SMILESC=C(CNc1cc(C#N)ccc1C)C(=O)OCC
InChIInChI=1S/C14H16N2O2/c1-4-18-14(17)11(3)9-16-13-7-12(8-15)6-5-10(13)2/h5-7,16H,3-4,9H2,1-2H3
InChIKeyUKHLAXIKKDOMGG-UHFFFAOYSA-N
MW244.29 g/mol
LogP2.40
Rot. Bonds5

About ethyl 2-[(5-cyano-2-methylanilino)methyl]prop-2-enoate

ethyl 2-[(5-cyano-2-methylanilino)methyl]prop-2-enoate (PubChem CID 103248505) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is ethyl 2-[(5-cyano-2-methylanilino)methyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[(5-cyano-2-methylanilino)methyl]prop-2-enoate
PubChem CID103248505
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Nameethyl 2-[(5-cyano-2-methylanilino)methyl]prop-2-enoate
SMILESC=C(CNc1cc(C#N)ccc1C)C(=O)OCC
InChIInChI=1S/C14H16N2O2/c1-4-18-14(17)11(3)9-16-13-7-12(8-15)6-5-10(13)2/h5-7,16H,3-4,9H2,1-2H3
InChIKeyUKHLAXIKKDOMGG-UHFFFAOYSA-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

ethyl 2-[(2-bromo-4-cyanoanilino)methyl]prop-2-enoate
CID 107791389
ethyl 2-[(5-chloro-2-methylanilino)methyl]prop-2-enoate
CID 103230537
4-methyl-3-(2-methylidenebutylamino)benzonitrile
CID 66044026
2-(5-cyano-2-methylanilino)-N-ethylacetamide
CID 62059546
ethyl (E)-4-(5-cyano-2-methylanilino)but-2-enoate
CID 80548112
2-(5-cyano-2-methylanilino)-N-(2-methylbutan-2-yl)acetamide
CID 47475196
3-(ethylamino)-4-methylbenzonitrile
CID 62105760
N,N-bis(2-cyanoethyl)-2-(5-cyano-2-methylanilino)acetamide
CID 71919291
methyl (Z)-4-(5-cyano-2-methylanilino)-2-ethylbut-2-enoate
CID 103248486
ethyl 2-(4-cyano-2-hydroxyanilino)-2-oxoacetate
CID 154157486
2-amino-3-(5-cyano-2-methylanilino)propanoic acid
CID 103248485
ethyl 2-[(4-bromo-2,5-difluoroanilino)methyl]prop-2-enoate
CID 107613453

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5-cyano-2-methylanilino)methyl]prop-2-enoate?
The IUPAC name of ethyl 2-[(5-cyano-2-methylanilino)methyl]prop-2-enoate (CID 103248505) is ethyl 2-[(5-cyano-2-methylanilino)methyl]prop-2-enoate.
What is the SMILES notation for ethyl 2-[(5-cyano-2-methylanilino)methyl]prop-2-enoate?
The canonical SMILES for ethyl 2-[(5-cyano-2-methylanilino)methyl]prop-2-enoate is C=C(CNc1cc(C#N)ccc1C)C(=O)OCC.
What is the InChIKey of ethyl 2-[(5-cyano-2-methylanilino)methyl]prop-2-enoate?
The InChIKey is UKHLAXIKKDOMGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-4-18-14(17)11(3)9-16-13-7-12(8-15)6-5-10(13)2/h5-7,16H,3-4,9H2,1-2H3.
What are the key properties of ethyl 2-[(5-cyano-2-methylanilino)methyl]prop-2-enoate?
ethyl 2-[(5-cyano-2-methylanilino)methyl]prop-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 2-[(5-cyano-2-methylanilino)methyl]prop-2-enoate is sourced from PubChem (CID 103248505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).