[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate

C16H20N2O4 — CID 7844497

IUPAC[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
SMILESCc1cc(C(=O)OCC(=O)NC2(C#N)CCCCC2)c(C)o1
InChIInChI=1S/C16H20N2O4/c1-11-8-13(12(2)22-11)15(20)21-9-14(19)18-16(10-17)6-4-3-5-7-16/h8H,3-7,9H2,1-2H3,(H,18,19)
InChIKeyQCYYPFCSRQHTCC-UHFFFAOYSA-N
MW304.35 g/mol
LogP2.40
Rot. Bonds4

About [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate

[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate (PubChem CID 7844497) has the molecular formula C16H20N2O4 and a molecular weight of 304.35 g/mol. Its IUPAC name is [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate.

Molecular Properties

Compound Name[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
PubChem CID7844497
Molecular FormulaC16H20N2O4
Molecular Weight304.35 g/mol
Exact Mass304.14
IUPAC Name[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
SMILESCc1cc(C(=O)OCC(=O)NC2(C#N)CCCCC2)c(C)o1
InChIInChI=1S/C16H20N2O4/c1-11-8-13(12(2)22-11)15(20)21-9-14(19)18-16(10-17)6-4-3-5-7-16/h8H,3-7,9H2,1-2H3,(H,18,19)
InChIKeyQCYYPFCSRQHTCC-UHFFFAOYSA-N
XLogP2.40
TPSA92.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate?
The IUPAC name of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate (CID 7844497) is [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate.
What is the SMILES notation for [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate?
The canonical SMILES for [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate is Cc1cc(C(=O)OCC(=O)NC2(C#N)CCCCC2)c(C)o1.
What is the InChIKey of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate?
The InChIKey is QCYYPFCSRQHTCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4/c1-11-8-13(12(2)22-11)15(20)21-9-14(19)18-16(10-17)6-4-3-5-7-16/h8H,3-7,9H2,1-2H3,(H,18,19).
What are the key properties of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate?
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate has a molecular weight of 304.35 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate is sourced from PubChem (CID 7844497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).