[2-(2-cyanoethylamino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate

C21H20N2O4 — CID 9271579

IUPAC[2-(2-cyanoethylamino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
SMILESCOc1ccccc1/C=C(/C(=O)OCC(=O)NCCC#N)c1ccccc1
InChIInChI=1S/C21H20N2O4/c1-26-19-11-6-5-10-17(19)14-18(16-8-3-2-4-9-16)21(25)27-15-20(24)23-13-7-12-22/h2-6,8-11,14H,7,13,15H2,1H3,(H,23,24)/b18-14+
InChIKeyCQTZVAUIYCLOTO-NBVRZTHBSA-N
MW364.40 g/mol
LogP2.81
Rot. Bonds8

About [2-(2-cyanoethylamino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate

[2-(2-cyanoethylamino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate (PubChem CID 9271579) has the molecular formula C21H20N2O4 and a molecular weight of 364.40 g/mol. Its IUPAC name is [2-(2-cyanoethylamino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate.

Molecular Properties

Compound Name[2-(2-cyanoethylamino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
PubChem CID9271579
Molecular FormulaC21H20N2O4
Molecular Weight364.40 g/mol
Exact Mass364.14
IUPAC Name[2-(2-cyanoethylamino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
SMILESCOc1ccccc1/C=C(/C(=O)OCC(=O)NCCC#N)c1ccccc1
InChIInChI=1S/C21H20N2O4/c1-26-19-11-6-5-10-17(19)14-18(16-8-3-2-4-9-16)21(25)27-15-20(24)23-13-7-12-22/h2-6,8-11,14H,7,13,15H2,1H3,(H,23,24)/b18-14+
InChIKeyCQTZVAUIYCLOTO-NBVRZTHBSA-N
XLogP2.81
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-cyanopropyl (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 24530646
[2-(furan-2-ylmethylamino)-2-oxoethyl] (Z)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 2098090
(2-amino-2-oxoethyl) 3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 5025744
[2-(4-methoxyanilino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 7448232
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 2602268
[2-(2,6-difluoroanilino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 2460171
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 4874973
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 6223654
[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 31143401
(2-cyanophenyl)methyl 3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 3897545
[2-(4-fluorophenyl)-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 7448214
[2-(diethylamino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 2602276

Frequently Asked Questions

What is the IUPAC name of [2-(2-cyanoethylamino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate?
The IUPAC name of [2-(2-cyanoethylamino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate (CID 9271579) is [2-(2-cyanoethylamino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate.
What is the SMILES notation for [2-(2-cyanoethylamino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate?
The canonical SMILES for [2-(2-cyanoethylamino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate is COc1ccccc1/C=C(/C(=O)OCC(=O)NCCC#N)c1ccccc1.
What is the InChIKey of [2-(2-cyanoethylamino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate?
The InChIKey is CQTZVAUIYCLOTO-NBVRZTHBSA-N. The full InChI is InChI=1S/C21H20N2O4/c1-26-19-11-6-5-10-17(19)14-18(16-8-3-2-4-9-16)21(25)27-15-20(24)23-13-7-12-22/h2-6,8-11,14H,7,13,15H2,1H3,(H,23,24)/b18-14+.
What are the key properties of [2-(2-cyanoethylamino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate?
[2-(2-cyanoethylamino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate has a molecular weight of 364.40 g/mol, XLogP of 2.81, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-cyanoethylamino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate is sourced from PubChem (CID 9271579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).