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

C16H19N3O3 — CID 17197549

IUPACethyl (E)-2-cyano-3-[3-(propan-2-ylcarbamoyl)anilino]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/Nc1cccc(C(=O)NC(C)C)c1
InChIInChI=1S/C16H19N3O3/c1-4-22-16(21)13(9-17)10-18-14-7-5-6-12(8-14)15(20)19-11(2)3/h5-8,10-11,18H,4H2,1-3H3,(H,19,20)/b13-10+
InChIKeyXKICEPRBESCLCD-JLHYYAGUSA-N
MW301.35 g/mol
LogP2.21
Rot. Bonds6

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

ethyl (E)-2-cyano-3-[3-(propan-2-ylcarbamoyl)anilino]prop-2-enoate (PubChem CID 17197549) has the molecular formula C16H19N3O3 and a molecular weight of 301.35 g/mol. Its IUPAC name is ethyl (E)-2-cyano-3-[3-(propan-2-ylcarbamoyl)anilino]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-cyano-3-[3-(propan-2-ylcarbamoyl)anilino]prop-2-enoate
PubChem CID17197549
Molecular FormulaC16H19N3O3
Molecular Weight301.35 g/mol
Exact Mass301.14
IUPAC Nameethyl (E)-2-cyano-3-[3-(propan-2-ylcarbamoyl)anilino]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/Nc1cccc(C(=O)NC(C)C)c1
InChIInChI=1S/C16H19N3O3/c1-4-22-16(21)13(9-17)10-18-14-7-5-6-12(8-14)15(20)19-11(2)3/h5-8,10-11,18H,4H2,1-3H3,(H,19,20)/b13-10+
InChIKeyXKICEPRBESCLCD-JLHYYAGUSA-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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Related Compounds

ethyl (Z)-2-cyano-3-[4-(propan-2-ylcarbamoyl)anilino]prop-2-enoate
CID 26157739
ethyl (E)-2-cyano-3-[3-(dimethylcarbamoyl)anilino]prop-2-enoate
CID 17231934
ethyl (Z)-2-cyano-3-(3-propan-2-yloxyanilino)prop-2-enoate
CID 41386494
ethyl 2-cyano-3-(3-ethoxyanilino)prop-2-enoate
CID 47301621
ethyl (E)-2-cyano-3-[3-(2-methoxyethoxy)anilino]prop-2-enoate
CID 17169949
ethyl (E)-2-cyano-3-[3-(trifluoromethyl)anilino]prop-2-enoate
CID 2150064
methyl (E)-2-cyano-3-[3-(propylcarbamoyl)anilino]prop-2-enoate
CID 17222770
methyl (Z)-3-(3-carbamoylanilino)-2-cyanoprop-2-enoate
CID 26160657
ethyl (E)-3-(4-aminoanilino)-2-cyanoprop-2-enoate
CID 13010812
ethyl 2-cyano-3-(2,6-dimethylanilino)prop-2-enoate
CID 70458010
ethyl (E)-2-cyano-3-(3,4-diethoxyanilino)prop-2-enoate
CID 10733296
ethyl (E)-3-[3-[(3-chlorophenyl)sulfamoyl]anilino]-2-cyanoprop-2-enoate
CID 8811209

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-cyano-3-[3-(propan-2-ylcarbamoyl)anilino]prop-2-enoate?
The IUPAC name of ethyl (E)-2-cyano-3-[3-(propan-2-ylcarbamoyl)anilino]prop-2-enoate (CID 17197549) is ethyl (E)-2-cyano-3-[3-(propan-2-ylcarbamoyl)anilino]prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-cyano-3-[3-(propan-2-ylcarbamoyl)anilino]prop-2-enoate?
The canonical SMILES for ethyl (E)-2-cyano-3-[3-(propan-2-ylcarbamoyl)anilino]prop-2-enoate is CCOC(=O)/C(C#N)=C/Nc1cccc(C(=O)NC(C)C)c1.
What is the InChIKey of ethyl (E)-2-cyano-3-[3-(propan-2-ylcarbamoyl)anilino]prop-2-enoate?
The InChIKey is XKICEPRBESCLCD-JLHYYAGUSA-N. The full InChI is InChI=1S/C16H19N3O3/c1-4-22-16(21)13(9-17)10-18-14-7-5-6-12(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 (E)-2-cyano-3-[3-(propan-2-ylcarbamoyl)anilino]prop-2-enoate?
ethyl (E)-2-cyano-3-[3-(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 (E)-2-cyano-3-[3-(propan-2-ylcarbamoyl)anilino]prop-2-enoate is sourced from PubChem (CID 17197549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).