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

C21H21N3O3 — CID 17222983

IUPACethyl (E)-2-cyano-3-[3-(3-phenylpropanoylamino)anilino]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/Nc1cccc(NC(=O)CCc2ccccc2)c1
InChIInChI=1S/C21H21N3O3/c1-2-27-21(26)17(14-22)15-23-18-9-6-10-19(13-18)24-20(25)12-11-16-7-4-3-5-8-16/h3-10,13,15,23H,2,11-12H2,1H3,(H,24,25)/b17-15+
InChIKeyNDRRGWIJCWVTRA-BMRADRMJSA-N
MW363.42 g/mol
LogP3.64
Rot. Bonds8

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

ethyl (E)-2-cyano-3-[3-(3-phenylpropanoylamino)anilino]prop-2-enoate (PubChem CID 17222983) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is ethyl (E)-2-cyano-3-[3-(3-phenylpropanoylamino)anilino]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-cyano-3-[3-(3-phenylpropanoylamino)anilino]prop-2-enoate
PubChem CID17222983
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Nameethyl (E)-2-cyano-3-[3-(3-phenylpropanoylamino)anilino]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/Nc1cccc(NC(=O)CCc2ccccc2)c1
InChIInChI=1S/C21H21N3O3/c1-2-27-21(26)17(14-22)15-23-18-9-6-10-19(13-18)24-20(25)12-11-16-7-4-3-5-8-16/h3-10,13,15,23H,2,11-12H2,1H3,(H,24,25)/b17-15+
InChIKeyNDRRGWIJCWVTRA-BMRADRMJSA-N
XLogP3.64
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 53.64
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 2-cyano-3-(3-ethoxyanilino)prop-2-enoate
CID 47301621
ethyl (E)-4-oxo-4-[3-(3-phenylpropanoylamino)anilino]but-2-enoate
CID 17222811
ethyl (Z)-2-cyano-3-(3-propan-2-yloxyanilino)prop-2-enoate
CID 41386494
ethyl (E)-2-cyano-3-[3-(trifluoromethyl)anilino]prop-2-enoate
CID 2150064
ethyl (E)-2-cyano-3-[3-(dimethylcarbamoyl)anilino]prop-2-enoate
CID 17231934
ethyl (E)-2-cyano-3-[3-(propan-2-ylcarbamoyl)anilino]prop-2-enoate
CID 17197549
ethyl (E)-2-cyano-3-[3-(2-methoxyethoxy)anilino]prop-2-enoate
CID 17169949
ethyl (E)-2-cyano-3-(4-phenoxyanilino)prop-2-enoate
CID 17154952
5-oxo-5-[3-(3-phenylpropanoylamino)anilino]pentanoic acid
CID 17222888
ethyl (E)-2-cyano-3-[(2,3-diphenylquinoxalin-6-yl)amino]prop-2-enoate
CID 15192373
ethyl 2-cyano-3-(2,6-dimethylanilino)prop-2-enoate
CID 70458010
ethyl (E)-3-(4-aminoanilino)-2-cyanoprop-2-enoate
CID 13010812

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-cyano-3-[3-(3-phenylpropanoylamino)anilino]prop-2-enoate?
The IUPAC name of ethyl (E)-2-cyano-3-[3-(3-phenylpropanoylamino)anilino]prop-2-enoate (CID 17222983) is ethyl (E)-2-cyano-3-[3-(3-phenylpropanoylamino)anilino]prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-cyano-3-[3-(3-phenylpropanoylamino)anilino]prop-2-enoate?
The canonical SMILES for ethyl (E)-2-cyano-3-[3-(3-phenylpropanoylamino)anilino]prop-2-enoate is CCOC(=O)/C(C#N)=C/Nc1cccc(NC(=O)CCc2ccccc2)c1.
What is the InChIKey of ethyl (E)-2-cyano-3-[3-(3-phenylpropanoylamino)anilino]prop-2-enoate?
The InChIKey is NDRRGWIJCWVTRA-BMRADRMJSA-N. The full InChI is InChI=1S/C21H21N3O3/c1-2-27-21(26)17(14-22)15-23-18-9-6-10-19(13-18)24-20(25)12-11-16-7-4-3-5-8-16/h3-10,13,15,23H,2,11-12H2,1H3,(H,24,25)/b17-15+.
What are the key properties of ethyl (E)-2-cyano-3-[3-(3-phenylpropanoylamino)anilino]prop-2-enoate?
ethyl (E)-2-cyano-3-[3-(3-phenylpropanoylamino)anilino]prop-2-enoate has a molecular weight of 363.42 g/mol, XLogP of 3.64, 8 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-(3-phenylpropanoylamino)anilino]prop-2-enoate is sourced from PubChem (CID 17222983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).