ethyl 2-(benzylideneamino)hex-2-enoate

C15H19NO2 — CID 54050285

IUPACethyl 2-(benzylideneamino)hex-2-enoate
SMILESCCCC=C(/N=C/c1ccccc1)C(=O)OCC
InChIInChI=1S/C15H19NO2/c1-3-5-11-14(15(17)18-4-2)16-12-13-9-7-6-8-10-13/h6-12H,3-5H2,1-2H3/b14-11?,16-12+
InChIKeyLSKHRQSWIVRAPC-VMFTYIMYSA-N
MW245.32 g/mol
LogP3.35
Rot. Bonds6

About ethyl 2-(benzylideneamino)hex-2-enoate

ethyl 2-(benzylideneamino)hex-2-enoate (PubChem CID 54050285) has the molecular formula C15H19NO2 and a molecular weight of 245.32 g/mol. Its IUPAC name is ethyl 2-(benzylideneamino)hex-2-enoate.

Molecular Properties

Compound Nameethyl 2-(benzylideneamino)hex-2-enoate
PubChem CID54050285
Molecular FormulaC15H19NO2
Molecular Weight245.32 g/mol
Exact Mass245.14
IUPAC Nameethyl 2-(benzylideneamino)hex-2-enoate
SMILESCCCC=C(/N=C/c1ccccc1)C(=O)OCC
InChIInChI=1S/C15H19NO2/c1-3-5-11-14(15(17)18-4-2)16-12-13-9-7-6-8-10-13/h6-12H,3-5H2,1-2H3/b14-11?,16-12+
InChIKeyLSKHRQSWIVRAPC-VMFTYIMYSA-N
XLogP3.35
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-5-methyl-2-[[(E)-3-phenylprop-2-enylidene]amino]hex-2-enoate;methanamine;methylsulfanylmethane
CID 143290615
ethyl (E)-2-phenylselanylhex-2-enoate
CID 12631119
ethyl (E)-2-[(triphenyl-λ5-phosphanylidene)amino]but-2-enoate
CID 11143605
ethyl (E)-2-azidohex-2-enoate
CID 10921174
ethyl (Z)-2-[(E)-[(E)-benzylidenehydrazinylidene]methyl]-3-hydroxybut-2-enoate
CID 177422975
ethyl 2-benzamidohex-2-enoate
CID 54135301
ethyl 2-methylsulfanyl-3-phenylprop-2-enoate
CID 71381071
ethyl 2-(benzylidenehydrazinylidene)acetate
CID 71441090
(Z)-2-ethoxycarbonyl-3-phenylprop-2-enoic acid
CID 643851
ethyl (E)-2-(diphenylphosphorylamino)hex-2-enoate
CID 12904304
ethyl acetate;(E)-N-methoxy-1-phenylmethanimine
CID 174391278
ethyl N-(benzylideneamino)-N-(2-hydroxyethyl)carbamate
CID 57098744

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(benzylideneamino)hex-2-enoate?
The IUPAC name of ethyl 2-(benzylideneamino)hex-2-enoate (CID 54050285) is ethyl 2-(benzylideneamino)hex-2-enoate.
What is the SMILES notation for ethyl 2-(benzylideneamino)hex-2-enoate?
The canonical SMILES for ethyl 2-(benzylideneamino)hex-2-enoate is CCCC=C(/N=C/c1ccccc1)C(=O)OCC.
What is the InChIKey of ethyl 2-(benzylideneamino)hex-2-enoate?
The InChIKey is LSKHRQSWIVRAPC-VMFTYIMYSA-N. The full InChI is InChI=1S/C15H19NO2/c1-3-5-11-14(15(17)18-4-2)16-12-13-9-7-6-8-10-13/h6-12H,3-5H2,1-2H3/b14-11?,16-12+.
What are the key properties of ethyl 2-(benzylideneamino)hex-2-enoate?
ethyl 2-(benzylideneamino)hex-2-enoate has a molecular weight of 245.32 g/mol, XLogP of 3.35, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(benzylideneamino)hex-2-enoate is sourced from PubChem (CID 54050285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).