[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-oxochromene-3-carboxylate

C20H21NO5 — CID 3885372

IUPAC[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-oxochromene-3-carboxylate
SMILESO=C(COC(=O)c1cc2ccccc2oc1=O)NCCC1=CCCCC1
InChIInChI=1S/C20H21NO5/c22-18(21-11-10-14-6-2-1-3-7-14)13-25-19(23)16-12-15-8-4-5-9-17(15)26-20(16)24/h4-6,8-9,12H,1-3,7,10-11,13H2,(H,21,22)
InChIKeyXMXOQYNBDWCCAS-UHFFFAOYSA-N
MW355.39 g/mol
LogP2.96
Rot. Bonds6

About [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-oxochromene-3-carboxylate

[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-oxochromene-3-carboxylate (PubChem CID 3885372) has the molecular formula C20H21NO5 and a molecular weight of 355.39 g/mol. Its IUPAC name is [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-oxochromene-3-carboxylate.

Molecular Properties

Compound Name[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-oxochromene-3-carboxylate
PubChem CID3885372
Molecular FormulaC20H21NO5
Molecular Weight355.39 g/mol
Exact Mass355.14
IUPAC Name[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-oxochromene-3-carboxylate
SMILESO=C(COC(=O)c1cc2ccccc2oc1=O)NCCC1=CCCCC1
InChIInChI=1S/C20H21NO5/c22-18(21-11-10-14-6-2-1-3-7-14)13-25-19(23)16-12-15-8-4-5-9-17(15)26-20(16)24/h4-6,8-9,12H,1-3,7,10-11,13H2,(H,21,22)
InChIKeyXMXOQYNBDWCCAS-UHFFFAOYSA-N
XLogP2.96
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(methylamino)-2-oxoethyl] 2-oxochromene-3-carboxylate
CID 3683974
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-fluorobenzoate
CID 2586495
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
CID 9466637
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2,5-dimethylbenzoate
CID 2519612
[2-oxo-2-(propan-2-ylamino)ethyl] 2-oxochromene-3-carboxylate
CID 7785493
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate
CID 2507310
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 2-oxochromene-3-carboxylate
CID 3903369
N-[2-(cyclohexen-1-yl)ethyl]-2-naphthalen-2-yloxyacetamide
CID 703716
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-oxochromene-3-carboxylate
CID 7785481
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 2-oxochromene-3-carboxylate
CID 9290384
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate
CID 8785139
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate
CID 7638592

Frequently Asked Questions

What is the IUPAC name of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-oxochromene-3-carboxylate?
The IUPAC name of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-oxochromene-3-carboxylate (CID 3885372) is [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-oxochromene-3-carboxylate.
What is the SMILES notation for [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-oxochromene-3-carboxylate?
The canonical SMILES for [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-oxochromene-3-carboxylate is O=C(COC(=O)c1cc2ccccc2oc1=O)NCCC1=CCCCC1.
What is the InChIKey of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-oxochromene-3-carboxylate?
The InChIKey is XMXOQYNBDWCCAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO5/c22-18(21-11-10-14-6-2-1-3-7-14)13-25-19(23)16-12-15-8-4-5-9-17(15)26-20(16)24/h4-6,8-9,12H,1-3,7,10-11,13H2,(H,21,22).
What are the key properties of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-oxochromene-3-carboxylate?
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-oxochromene-3-carboxylate has a molecular weight of 355.39 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-oxochromene-3-carboxylate is sourced from PubChem (CID 3885372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).