[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate

C18H20N2O5 — CID 8012958

IUPAC[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
SMILESCN(C(=O)COC(=O)c1ccc2c(c1)OCO2)C1(C#N)CCCCC1
InChIInChI=1S/C18H20N2O5/c1-20(18(11-19)7-3-2-4-8-18)16(21)10-23-17(22)13-5-6-14-15(9-13)25-12-24-14/h5-6,9H,2-4,7-8,10,12H2,1H3
InChIKeyWAOFIXIPTRTHTE-UHFFFAOYSA-N
MW344.37 g/mol
LogP2.26
Rot. Bonds4

About [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate

[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate (PubChem CID 8012958) has the molecular formula C18H20N2O5 and a molecular weight of 344.37 g/mol. Its IUPAC name is [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
PubChem CID8012958
Molecular FormulaC18H20N2O5
Molecular Weight344.37 g/mol
Exact Mass344.14
IUPAC Name[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
SMILESCN(C(=O)COC(=O)c1ccc2c(c1)OCO2)C1(C#N)CCCCC1
InChIInChI=1S/C18H20N2O5/c1-20(18(11-19)7-3-2-4-8-18)16(21)10-23-17(22)13-5-6-14-15(9-13)25-12-24-14/h5-6,9H,2-4,7-8,10,12H2,1H3
InChIKeyWAOFIXIPTRTHTE-UHFFFAOYSA-N
XLogP2.26
TPSA88.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 4-ethylbenzoate
CID 7364838
[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8529347
[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
CID 7351902
[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate
CID 7253937
N-(1-cyanocyclobutyl)-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 47793802
[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate
CID 7621427
[2-(methylamino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 2432731
[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 2-phenoxyacetate
CID 7697673
[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 55490555
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 2556574
[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate
CID 7727568
[2-oxo-2-(propan-2-ylamino)ethyl] 1,3-benzodioxole-5-carboxylate
CID 2556610

Frequently Asked Questions

What is the IUPAC name of [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate?
The IUPAC name of [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate (CID 8012958) is [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate?
The canonical SMILES for [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate is CN(C(=O)COC(=O)c1ccc2c(c1)OCO2)C1(C#N)CCCCC1.
What is the InChIKey of [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate?
The InChIKey is WAOFIXIPTRTHTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O5/c1-20(18(11-19)7-3-2-4-8-18)16(21)10-23-17(22)13-5-6-14-15(9-13)25-12-24-14/h5-6,9H,2-4,7-8,10,12H2,1H3.
What are the key properties of [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate?
[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate has a molecular weight of 344.37 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 8012958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).