methyl (E)-2-cyano-3-[4-(ethylcarbamoyl)anilino]prop-2-enoate

C14H15N3O3 — CID 17234428

IUPACmethyl (E)-2-cyano-3-[4-(ethylcarbamoyl)anilino]prop-2-enoate
SMILESCCNC(=O)c1ccc(N/C=C(\C#N)C(=O)OC)cc1
InChIInChI=1S/C14H15N3O3/c1-3-16-13(18)10-4-6-12(7-5-10)17-9-11(8-15)14(19)20-2/h4-7,9,17H,3H2,1-2H3,(H,16,18)/b11-9+
InChIKeyZWPCUEYGLRQMQO-PKNBQFBNSA-N
MW273.29 g/mol
LogP1.43
Rot. Bonds5

About methyl (E)-2-cyano-3-[4-(ethylcarbamoyl)anilino]prop-2-enoate

methyl (E)-2-cyano-3-[4-(ethylcarbamoyl)anilino]prop-2-enoate (PubChem CID 17234428) has the molecular formula C14H15N3O3 and a molecular weight of 273.29 g/mol. Its IUPAC name is methyl (E)-2-cyano-3-[4-(ethylcarbamoyl)anilino]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-cyano-3-[4-(ethylcarbamoyl)anilino]prop-2-enoate
PubChem CID17234428
Molecular FormulaC14H15N3O3
Molecular Weight273.29 g/mol
Exact Mass273.11
IUPAC Namemethyl (E)-2-cyano-3-[4-(ethylcarbamoyl)anilino]prop-2-enoate
SMILESCCNC(=O)c1ccc(N/C=C(\C#N)C(=O)OC)cc1
InChIInChI=1S/C14H15N3O3/c1-3-16-13(18)10-4-6-12(7-5-10)17-9-11(8-15)14(19)20-2/h4-7,9,17H,3H2,1-2H3,(H,16,18)/b11-9+
InChIKeyZWPCUEYGLRQMQO-PKNBQFBNSA-N
XLogP1.43
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (Z)-3-[4-(benzylcarbamoyl)anilino]-2-cyanoprop-2-enoate
CID 28640024
methyl 2-cyano-3-(4-methylanilino)prop-2-enoate
CID 73370229
methyl (Z)-2-cyano-3-(4-methylanilino)prop-2-enoate
CID 19628992
methyl (E)-2-cyano-3-[3-(propylcarbamoyl)anilino]prop-2-enoate
CID 17222770
ethyl (Z)-2-cyano-3-[4-(propan-2-ylcarbamoyl)anilino]prop-2-enoate
CID 26157739
methyl (Z)-2-cyano-3-[4-(diethylsulfamoyl)anilino]prop-2-enoate
CID 19629006
methyl (E)-2-cyano-3-[4-(2-methylpropoxy)anilino]prop-2-enoate
CID 17138343
methyl (Z)-2-cyano-3-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino]prop-2-enoate
CID 28639320
methyl (Z)-2-cyano-3-[4-(dipropylsulfamoyl)anilino]prop-2-enoate
CID 19629024
ethyl (E)-3-(4-aminoanilino)-2-cyanoprop-2-enoate
CID 13010812
methyl (Z)-3-(3-carbamoylanilino)-2-cyanoprop-2-enoate
CID 26160657
methyl (E)-3-(3-chloro-4-methylanilino)-2-cyanoprop-2-enoate
CID 17138319

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-cyano-3-[4-(ethylcarbamoyl)anilino]prop-2-enoate?
The IUPAC name of methyl (E)-2-cyano-3-[4-(ethylcarbamoyl)anilino]prop-2-enoate (CID 17234428) is methyl (E)-2-cyano-3-[4-(ethylcarbamoyl)anilino]prop-2-enoate.
What is the SMILES notation for methyl (E)-2-cyano-3-[4-(ethylcarbamoyl)anilino]prop-2-enoate?
The canonical SMILES for methyl (E)-2-cyano-3-[4-(ethylcarbamoyl)anilino]prop-2-enoate is CCNC(=O)c1ccc(N/C=C(\C#N)C(=O)OC)cc1.
What is the InChIKey of methyl (E)-2-cyano-3-[4-(ethylcarbamoyl)anilino]prop-2-enoate?
The InChIKey is ZWPCUEYGLRQMQO-PKNBQFBNSA-N. The full InChI is InChI=1S/C14H15N3O3/c1-3-16-13(18)10-4-6-12(7-5-10)17-9-11(8-15)14(19)20-2/h4-7,9,17H,3H2,1-2H3,(H,16,18)/b11-9+.
What are the key properties of methyl (E)-2-cyano-3-[4-(ethylcarbamoyl)anilino]prop-2-enoate?
methyl (E)-2-cyano-3-[4-(ethylcarbamoyl)anilino]prop-2-enoate has a molecular weight of 273.29 g/mol, XLogP of 1.43, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-cyano-3-[4-(ethylcarbamoyl)anilino]prop-2-enoate is sourced from PubChem (CID 17234428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).