[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate

C16H20N2O4 — CID 2507310

IUPAC[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate
SMILESO=C(COC(=O)c1ccc[nH]c1=O)NCCC1=CCCCC1
InChIInChI=1S/C16H20N2O4/c19-14(17-10-8-12-5-2-1-3-6-12)11-22-16(21)13-7-4-9-18-15(13)20/h4-5,7,9H,1-3,6,8,10-11H2,(H,17,19)(H,18,20)
InChIKeyCHOVIXGMMMCFNI-UHFFFAOYSA-N
MW304.35 g/mol
LogP1.54
Rot. Bonds6

About [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate

[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate (PubChem CID 2507310) has the molecular formula C16H20N2O4 and a molecular weight of 304.35 g/mol. Its IUPAC name is [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Name[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate
PubChem CID2507310
Molecular FormulaC16H20N2O4
Molecular Weight304.35 g/mol
Exact Mass304.14
IUPAC Name[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate
SMILESO=C(COC(=O)c1ccc[nH]c1=O)NCCC1=CCCCC1
InChIInChI=1S/C16H20N2O4/c19-14(17-10-8-12-5-2-1-3-6-12)11-22-16(21)13-7-4-9-18-15(13)20/h4-5,7,9H,1-3,6,8,10-11H2,(H,17,19)(H,18,20)
InChIKeyCHOVIXGMMMCFNI-UHFFFAOYSA-N
XLogP1.54
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-fluorobenzoate
CID 2586495
[2-oxo-2-(propylamino)ethyl] 2-oxo-1H-pyridine-3-carboxylate
CID 2555089
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2,5-dimethylbenzoate
CID 2519612
[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
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate
CID 2346594
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-oxochromene-3-carboxylate
CID 3885372
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
CID 9466637
ethyl 2-[[3-[2-(cyclohexen-1-yl)ethylamino]-3-oxopropyl]amino]benzoate
CID 109014793
[2-(cycloheptylamino)-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate
CID 5062886
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 2390717
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-(difluoromethoxy)benzoate
CID 2612442

Frequently Asked Questions

What is the IUPAC name of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate?
The IUPAC name of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate (CID 2507310) is [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate.
What is the SMILES notation for [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate?
The canonical SMILES for [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate is O=C(COC(=O)c1ccc[nH]c1=O)NCCC1=CCCCC1.
What is the InChIKey of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate?
The InChIKey is CHOVIXGMMMCFNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4/c19-14(17-10-8-12-5-2-1-3-6-12)11-22-16(21)13-7-4-9-18-15(13)20/h4-5,7,9H,1-3,6,8,10-11H2,(H,17,19)(H,18,20).
What are the key properties of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate?
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate has a molecular weight of 304.35 g/mol, XLogP of 1.54, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate is sourced from PubChem (CID 2507310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).