ethyl 4-[2-(cyclohexen-1-yl)ethylamino]-4-oxobut-2-enoate

C14H21NO3 — CID 3319039

IUPACethyl 4-[2-(cyclohexen-1-yl)ethylamino]-4-oxobut-2-enoate
SMILESCCOC(=O)C=CC(=O)NCCC1=CCCCC1
InChIInChI=1S/C14H21NO3/c1-2-18-14(17)9-8-13(16)15-11-10-12-6-4-3-5-7-12/h6,8-9H,2-5,7,10-11H2,1H3,(H,15,16)
InChIKeySHNQAMLTNSWENX-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.11
Rot. Bonds6

About ethyl 4-[2-(cyclohexen-1-yl)ethylamino]-4-oxobut-2-enoate

ethyl 4-[2-(cyclohexen-1-yl)ethylamino]-4-oxobut-2-enoate (PubChem CID 3319039) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is ethyl 4-[2-(cyclohexen-1-yl)ethylamino]-4-oxobut-2-enoate.

Molecular Properties

Compound Nameethyl 4-[2-(cyclohexen-1-yl)ethylamino]-4-oxobut-2-enoate
PubChem CID3319039
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Nameethyl 4-[2-(cyclohexen-1-yl)ethylamino]-4-oxobut-2-enoate
SMILESCCOC(=O)C=CC(=O)NCCC1=CCCCC1
InChIInChI=1S/C14H21NO3/c1-2-18-14(17)9-8-13(16)15-11-10-12-6-4-3-5-7-12/h6,8-9H,2-5,7,10-11H2,1H3,(H,15,16)
InChIKeySHNQAMLTNSWENX-UHFFFAOYSA-N
XLogP2.11
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]sulfanylacetate
CID 78760493
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methyl 4-[(E)-3-[2-(cyclohexen-1-yl)ethylamino]-3-oxoprop-1-enyl]benzoate
CID 30500473
1-[2-(cyclohexen-1-yl)ethyl]-3-(2-ethoxyethyl)urea
CID 86998860
3-(4-tert-butylphenyl)-N-[2-(cyclohexen-1-yl)ethyl]prop-2-enamide
CID 1319876
N-[2-(cyclopenten-1-yl)ethyl]prop-2-enamide
CID 107363227
(2S)-2-amino-N-[2-(cyclohexen-1-yl)ethyl]propanamide
CID 22690442
N-[2-(cyclohexen-1-yl)ethyl]-2-ethylbutanamide
CID 5121995
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-(5-methylfuran-2-yl)prop-2-enoate
CID 3661194
ethyl 3-[[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-methylamino]propanoate
CID 62011450
(E)-N-[2-(cyclohexen-1-yl)ethyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 1221490
3-methylbut-2-enyl N-[2-(cyclohexen-1-yl)ethyl]carbamate
CID 11470417

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(cyclohexen-1-yl)ethylamino]-4-oxobut-2-enoate?
The IUPAC name of ethyl 4-[2-(cyclohexen-1-yl)ethylamino]-4-oxobut-2-enoate (CID 3319039) is ethyl 4-[2-(cyclohexen-1-yl)ethylamino]-4-oxobut-2-enoate.
What is the SMILES notation for ethyl 4-[2-(cyclohexen-1-yl)ethylamino]-4-oxobut-2-enoate?
The canonical SMILES for ethyl 4-[2-(cyclohexen-1-yl)ethylamino]-4-oxobut-2-enoate is CCOC(=O)C=CC(=O)NCCC1=CCCCC1.
What is the InChIKey of ethyl 4-[2-(cyclohexen-1-yl)ethylamino]-4-oxobut-2-enoate?
The InChIKey is SHNQAMLTNSWENX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-2-18-14(17)9-8-13(16)15-11-10-12-6-4-3-5-7-12/h6,8-9H,2-5,7,10-11H2,1H3,(H,15,16).
What are the key properties of ethyl 4-[2-(cyclohexen-1-yl)ethylamino]-4-oxobut-2-enoate?
ethyl 4-[2-(cyclohexen-1-yl)ethylamino]-4-oxobut-2-enoate has a molecular weight of 251.33 g/mol, XLogP of 2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(cyclohexen-1-yl)ethylamino]-4-oxobut-2-enoate is sourced from PubChem (CID 3319039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).