[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2,5-dimethylbenzoate

C19H25NO3 — CID 2519612

IUPAC[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2,5-dimethylbenzoate
SMILESCc1ccc(C)c(C(=O)OCC(=O)NCCC2=CCCCC2)c1
InChIInChI=1S/C19H25NO3/c1-14-8-9-15(2)17(12-14)19(22)23-13-18(21)20-11-10-16-6-4-3-5-7-16/h6,8-9,12H,3-5,7,10-11,13H2,1-2H3,(H,20,21)
InChIKeyXERUBHSJDDNRMO-UHFFFAOYSA-N
MW315.41 g/mol
LogP3.47
Rot. Bonds6

About [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2,5-dimethylbenzoate

[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2,5-dimethylbenzoate (PubChem CID 2519612) has the molecular formula C19H25NO3 and a molecular weight of 315.41 g/mol. Its IUPAC name is [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2,5-dimethylbenzoate.

Molecular Properties

Compound Name[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2,5-dimethylbenzoate
PubChem CID2519612
Molecular FormulaC19H25NO3
Molecular Weight315.41 g/mol
Exact Mass315.18
IUPAC Name[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2,5-dimethylbenzoate
SMILESCc1ccc(C)c(C(=O)OCC(=O)NCCC2=CCCCC2)c1
InChIInChI=1S/C19H25NO3/c1-14-8-9-15(2)17(12-14)19(22)23-13-18(21)20-11-10-16-6-4-3-5-7-16/h6,8-9,12H,3-5,7,10-11,13H2,1-2H3,(H,20,21)
InChIKeyXERUBHSJDDNRMO-UHFFFAOYSA-N
XLogP3.47
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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] 2,5-dimethylfuran-3-carboxylate
CID 9466637
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-(4-methylphenyl)acetate
CID 55392642
N-[2-(cyclohexen-1-yl)ethyl]-2-(2,5-dimethylphenyl)acetamide
CID 92682179
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-fluorobenzoate
CID 2586495
N-[2-(cyclohexen-1-yl)ethyl]-2-(4-methylphenoxy)acetamide
CID 730729
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-(2,4,6-trimethylphenoxy)acetate
CID 7997425
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate
CID 2507310
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 2648906
N-[2-(cyclohexen-1-yl)ethyl]-2-(2,6-dimethylphenoxy)acetamide
CID 837554
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-oxochromene-3-carboxylate
CID 3885372
N-[2-(cyclohexen-1-yl)ethyl]-N'-[(4-methylphenyl)methyl]propanediamide
CID 108942886
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 2390717

Frequently Asked Questions

What is the IUPAC name of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2,5-dimethylbenzoate?
The IUPAC name of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2,5-dimethylbenzoate (CID 2519612) is [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2,5-dimethylbenzoate.
What is the SMILES notation for [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2,5-dimethylbenzoate?
The canonical SMILES for [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2,5-dimethylbenzoate is Cc1ccc(C)c(C(=O)OCC(=O)NCCC2=CCCCC2)c1.
What is the InChIKey of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2,5-dimethylbenzoate?
The InChIKey is XERUBHSJDDNRMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO3/c1-14-8-9-15(2)17(12-14)19(22)23-13-18(21)20-11-10-16-6-4-3-5-7-16/h6,8-9,12H,3-5,7,10-11,13H2,1-2H3,(H,20,21).
What are the key properties of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2,5-dimethylbenzoate?
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2,5-dimethylbenzoate has a molecular weight of 315.41 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2,5-dimethylbenzoate is sourced from PubChem (CID 2519612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).