ethyl (E)-2-cyano-3-[(4-methylbenzoyl)amino]prop-2-enoate

C14H14N2O3 — CID 35580175

IUPACethyl (E)-2-cyano-3-[(4-methylbenzoyl)amino]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/NC(=O)c1ccc(C)cc1
InChIInChI=1S/C14H14N2O3/c1-3-19-14(18)12(8-15)9-16-13(17)11-6-4-10(2)5-7-11/h4-7,9H,3H2,1-2H3,(H,16,17)/b12-9+
InChIKeyCDJVLKZZIIHEJY-FMIVXFBMSA-N
MW258.28 g/mol
LogP1.70
Rot. Bonds4

About ethyl (E)-2-cyano-3-[(4-methylbenzoyl)amino]prop-2-enoate

ethyl (E)-2-cyano-3-[(4-methylbenzoyl)amino]prop-2-enoate (PubChem CID 35580175) has the molecular formula C14H14N2O3 and a molecular weight of 258.28 g/mol. Its IUPAC name is ethyl (E)-2-cyano-3-[(4-methylbenzoyl)amino]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-cyano-3-[(4-methylbenzoyl)amino]prop-2-enoate
PubChem CID35580175
Molecular FormulaC14H14N2O3
Molecular Weight258.28 g/mol
Exact Mass258.10
IUPAC Nameethyl (E)-2-cyano-3-[(4-methylbenzoyl)amino]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/NC(=O)c1ccc(C)cc1
InChIInChI=1S/C14H14N2O3/c1-3-19-14(18)12(8-15)9-16-13(17)11-6-4-10(2)5-7-11/h4-7,9H,3H2,1-2H3,(H,16,17)/b12-9+
InChIKeyCDJVLKZZIIHEJY-FMIVXFBMSA-N
XLogP1.70
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (E)-2-cyano-3-[2-(4-ethylbenzoyl)hydrazinyl]prop-2-enoate
CID 8812060
ethyl (Z)-2-cyano-3-[4-(propan-2-ylcarbamoyl)anilino]prop-2-enoate
CID 26157739
ethyl (Z)-2-cyano-3-(furan-2-carbonylamino)prop-2-enoate
CID 2942084
ethyl (E)-2-cyano-3-[2-ethyl-2-(4-methylphenyl)hydrazinyl]prop-2-enoate
CID 8812591
ethyl (Z)-2-cyano-3-[(5-methyl-2-pyridinyl)amino]prop-2-enoate
CID 6123042
ethyl (E)-3-(4-aminoanilino)-2-cyanoprop-2-enoate
CID 13010812
ethyl 2-cyano-3-(2,6-dimethylanilino)prop-2-enoate
CID 70458010
1-[2-cyano-3-(4-methylphenyl)-3-oxoprop-1-enyl]-3-ethylurea
CID 86044549
ethyl 3-(2-benzoylanilino)-2-cyanoprop-2-enoate
CID 4652314
ethyl 6-[(2-cyano-3-ethoxy-3-oxoprop-1-enyl)amino]pyridine-3-carboxylate
CID 85439756
ethyl (Z)-2-cyano-3-(4-ethoxyanilino)prop-2-enoate
CID 23722954
ethyl (E)-2-cyano-3-(2,4,5-trichloroanilino)prop-2-enoate
CID 17154962

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-cyano-3-[(4-methylbenzoyl)amino]prop-2-enoate?
The IUPAC name of ethyl (E)-2-cyano-3-[(4-methylbenzoyl)amino]prop-2-enoate (CID 35580175) is ethyl (E)-2-cyano-3-[(4-methylbenzoyl)amino]prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-cyano-3-[(4-methylbenzoyl)amino]prop-2-enoate?
The canonical SMILES for ethyl (E)-2-cyano-3-[(4-methylbenzoyl)amino]prop-2-enoate is CCOC(=O)/C(C#N)=C/NC(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl (E)-2-cyano-3-[(4-methylbenzoyl)amino]prop-2-enoate?
The InChIKey is CDJVLKZZIIHEJY-FMIVXFBMSA-N. The full InChI is InChI=1S/C14H14N2O3/c1-3-19-14(18)12(8-15)9-16-13(17)11-6-4-10(2)5-7-11/h4-7,9H,3H2,1-2H3,(H,16,17)/b12-9+.
What are the key properties of ethyl (E)-2-cyano-3-[(4-methylbenzoyl)amino]prop-2-enoate?
ethyl (E)-2-cyano-3-[(4-methylbenzoyl)amino]prop-2-enoate has a molecular weight of 258.28 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-cyano-3-[(4-methylbenzoyl)amino]prop-2-enoate is sourced from PubChem (CID 35580175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).