ethyl (Z)-2-cyano-3-[4-(propan-2-ylcarbamoyl)anilino]prop-2-enoate

C16H19N3O3 — CID 26157739

IUPACethyl (Z)-2-cyano-3-[4-(propan-2-ylcarbamoyl)anilino]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C\Nc1ccc(C(=O)NC(C)C)cc1
InChIInChI=1S/C16H19N3O3/c1-4-22-16(21)13(9-17)10-18-14-7-5-12(6-8-14)15(20)19-11(2)3/h5-8,10-11,18H,4H2,1-3H3,(H,19,20)/b13-10-
InChIKeyAMSTUDKBSLBTPY-RAXLEYEMSA-N
MW301.35 g/mol
LogP2.21
Rot. Bonds6

About ethyl (Z)-2-cyano-3-[4-(propan-2-ylcarbamoyl)anilino]prop-2-enoate

ethyl (Z)-2-cyano-3-[4-(propan-2-ylcarbamoyl)anilino]prop-2-enoate (PubChem CID 26157739) has the molecular formula C16H19N3O3 and a molecular weight of 301.35 g/mol. Its IUPAC name is ethyl (Z)-2-cyano-3-[4-(propan-2-ylcarbamoyl)anilino]prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-cyano-3-[4-(propan-2-ylcarbamoyl)anilino]prop-2-enoate
PubChem CID26157739
Molecular FormulaC16H19N3O3
Molecular Weight301.35 g/mol
Exact Mass301.14
IUPAC Nameethyl (Z)-2-cyano-3-[4-(propan-2-ylcarbamoyl)anilino]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C\Nc1ccc(C(=O)NC(C)C)cc1
InChIInChI=1S/C16H19N3O3/c1-4-22-16(21)13(9-17)10-18-14-7-5-12(6-8-14)15(20)19-11(2)3/h5-8,10-11,18H,4H2,1-3H3,(H,19,20)/b13-10-
InChIKeyAMSTUDKBSLBTPY-RAXLEYEMSA-N
XLogP2.21
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 52.21
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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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-cyano-3-[4-(propan-2-ylcarbamoyl)anilino]prop-2-enoate?
The IUPAC name of ethyl (Z)-2-cyano-3-[4-(propan-2-ylcarbamoyl)anilino]prop-2-enoate (CID 26157739) is ethyl (Z)-2-cyano-3-[4-(propan-2-ylcarbamoyl)anilino]prop-2-enoate.
What is the SMILES notation for ethyl (Z)-2-cyano-3-[4-(propan-2-ylcarbamoyl)anilino]prop-2-enoate?
The canonical SMILES for ethyl (Z)-2-cyano-3-[4-(propan-2-ylcarbamoyl)anilino]prop-2-enoate is CCOC(=O)/C(C#N)=C\Nc1ccc(C(=O)NC(C)C)cc1.
What is the InChIKey of ethyl (Z)-2-cyano-3-[4-(propan-2-ylcarbamoyl)anilino]prop-2-enoate?
The InChIKey is AMSTUDKBSLBTPY-RAXLEYEMSA-N. The full InChI is InChI=1S/C16H19N3O3/c1-4-22-16(21)13(9-17)10-18-14-7-5-12(6-8-14)15(20)19-11(2)3/h5-8,10-11,18H,4H2,1-3H3,(H,19,20)/b13-10-.
What are the key properties of ethyl (Z)-2-cyano-3-[4-(propan-2-ylcarbamoyl)anilino]prop-2-enoate?
ethyl (Z)-2-cyano-3-[4-(propan-2-ylcarbamoyl)anilino]prop-2-enoate has a molecular weight of 301.35 g/mol, XLogP of 2.21, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-cyano-3-[4-(propan-2-ylcarbamoyl)anilino]prop-2-enoate is sourced from PubChem (CID 26157739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).