ethyl (E)-4-(dibenzylamino)(213C)but-2-enoate

C20H23NO2 — CID 11151051

IUPACethyl (E)-4-(dibenzylamino)(213C)but-2-enoate
SMILESCCOC(=O)/[13CH]=C/CN(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C20H23NO2/c1-2-23-20(22)14-9-15-21(16-18-10-5-3-6-11-18)17-19-12-7-4-8-13-19/h3-14H,2,15-17H2,1H3/b14-9+/i14+1
InChIKeyLLBLOKDCPYOOBJ-YTWLJQAWSA-N
MW310.40 g/mol
LogP3.81
Rot. Bonds8

About ethyl (E)-4-(dibenzylamino)(213C)but-2-enoate

ethyl (E)-4-(dibenzylamino)(213C)but-2-enoate (PubChem CID 11151051) has the molecular formula C20H23NO2 and a molecular weight of 310.40 g/mol. Its IUPAC name is ethyl (E)-4-(dibenzylamino)(213C)but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-(dibenzylamino)(213C)but-2-enoate
PubChem CID11151051
Molecular FormulaC20H23NO2
Molecular Weight310.40 g/mol
Exact Mass310.18
IUPAC Nameethyl (E)-4-(dibenzylamino)(213C)but-2-enoate
SMILESCCOC(=O)/[13CH]=C/CN(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C20H23NO2/c1-2-23-20(22)14-9-15-21(16-18-10-5-3-6-11-18)17-19-12-7-4-8-13-19/h3-14H,2,15-17H2,1H3/b14-9+/i14+1
InChIKeyLLBLOKDCPYOOBJ-YTWLJQAWSA-N
XLogP3.81
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

trimethyl (3E)-4-[benzyl-[(E)-4-ethoxy-4-oxobut-2-enyl]amino]buta-1,3-diene-1,1,3-tricarboxylate
CID 10993964
ethyl 2-[benzyl-(2-ethoxy-2-oxoethyl)amino]acetate
CID 5235503
ethyl (E)-4-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]but-2-enoate
CID 171060040
ethyl (E)-9-phenylnon-2-enoate
CID 10753852
ethyl (Z)-4-[benzoyl(benzyl)amino]-4-oxobut-2-enoate
CID 134832400
ethyl (E)-3-[benzyl(prop-2-ynyl)amino]prop-2-enoate
CID 102186725
ethyl (E)-4-[(3-bromophenyl)methyl-methylamino]but-2-enoate
CID 80549788
ethyl (E)-4-[[(E)-4-ethoxy-4-oxobut-2-enyl]-(2-hydroxyethyl)amino]but-2-enoate
CID 169448702
ethyl (2E,4E)-7-phenylhepta-2,4-dienoate
CID 20628704
ethyl (E)-4-[benzoyl-(1-ethoxy-1-oxopropan-2-yl)amino]but-2-enoate
CID 135074179
ethyl (2E,6Z)-8-phenylmethoxyocta-2,6-dienoate
CID 10084732
[(E)-3-ethoxy-3-oxoprop-1-enyl]-triphenylphosphanium
CID 59950522

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-(dibenzylamino)(213C)but-2-enoate?
The IUPAC name of ethyl (E)-4-(dibenzylamino)(213C)but-2-enoate (CID 11151051) is ethyl (E)-4-(dibenzylamino)(213C)but-2-enoate.
What is the SMILES notation for ethyl (E)-4-(dibenzylamino)(213C)but-2-enoate?
The canonical SMILES for ethyl (E)-4-(dibenzylamino)(213C)but-2-enoate is CCOC(=O)/[13CH]=C/CN(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of ethyl (E)-4-(dibenzylamino)(213C)but-2-enoate?
The InChIKey is LLBLOKDCPYOOBJ-YTWLJQAWSA-N. The full InChI is InChI=1S/C20H23NO2/c1-2-23-20(22)14-9-15-21(16-18-10-5-3-6-11-18)17-19-12-7-4-8-13-19/h3-14H,2,15-17H2,1H3/b14-9+/i14+1.
What are the key properties of ethyl (E)-4-(dibenzylamino)(213C)but-2-enoate?
ethyl (E)-4-(dibenzylamino)(213C)but-2-enoate has a molecular weight of 310.40 g/mol, XLogP of 3.81, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-(dibenzylamino)(213C)but-2-enoate is sourced from PubChem (CID 11151051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).