[2-(N,N'-dicyclohexylcarbamimidoyl)selanylcarbonylphenyl] acetate

C22H30N2O3Se — CID 175678283

IUPAC[2-(N,N'-dicyclohexylcarbamimidoyl)selanylcarbonylphenyl] acetate
SMILESCC(=O)Oc1ccccc1C(=O)[Se]/C(=N/C1CCCCC1)NC1CCCCC1
InChIInChI=1S/C22H30N2O3Se/c1-16(25)27-20-15-9-8-14-19(20)21(26)28-22(23-17-10-4-2-5-11-17)24-18-12-6-3-7-13-18/h8-9,14-15,17-18H,2-7,10-13H2,1H3,(H,23,24)
InChIKeyKXZKSVUVWHBDJF-UHFFFAOYSA-N
MW449.45 g/mol
LogP4.07
Rot. Bonds6

About [2-(N,N'-dicyclohexylcarbamimidoyl)selanylcarbonylphenyl] acetate

[2-(N,N'-dicyclohexylcarbamimidoyl)selanylcarbonylphenyl] acetate (PubChem CID 175678283) has the molecular formula C22H30N2O3Se and a molecular weight of 449.45 g/mol. Its IUPAC name is [2-(N,N'-dicyclohexylcarbamimidoyl)selanylcarbonylphenyl] acetate.

Molecular Properties

Compound Name[2-(N,N'-dicyclohexylcarbamimidoyl)selanylcarbonylphenyl] acetate
PubChem CID175678283
Molecular FormulaC22H30N2O3Se
Molecular Weight449.45 g/mol
Exact Mass450.14
IUPAC Name[2-(N,N'-dicyclohexylcarbamimidoyl)selanylcarbonylphenyl] acetate
SMILESCC(=O)Oc1ccccc1C(=O)[Se]/C(=N/C1CCCCC1)NC1CCCCC1
InChIInChI=1S/C22H30N2O3Se/c1-16(25)27-20-15-9-8-14-19(20)21(26)28-22(23-17-10-4-2-5-11-17)24-18-12-6-3-7-13-18/h8-9,14-15,17-18H,2-7,10-13H2,1H3,(H,23,24)
InChIKeyKXZKSVUVWHBDJF-UHFFFAOYSA-N
XLogP4.07
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.45
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(N,N'-dicyclohexylcarbamimidoyl)selanylcarbonylphenyl] acetate?
The IUPAC name of [2-(N,N'-dicyclohexylcarbamimidoyl)selanylcarbonylphenyl] acetate (CID 175678283) is [2-(N,N'-dicyclohexylcarbamimidoyl)selanylcarbonylphenyl] acetate.
What is the SMILES notation for [2-(N,N'-dicyclohexylcarbamimidoyl)selanylcarbonylphenyl] acetate?
The canonical SMILES for [2-(N,N'-dicyclohexylcarbamimidoyl)selanylcarbonylphenyl] acetate is CC(=O)Oc1ccccc1C(=O)[Se]/C(=N/C1CCCCC1)NC1CCCCC1.
What is the InChIKey of [2-(N,N'-dicyclohexylcarbamimidoyl)selanylcarbonylphenyl] acetate?
The InChIKey is KXZKSVUVWHBDJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O3Se/c1-16(25)27-20-15-9-8-14-19(20)21(26)28-22(23-17-10-4-2-5-11-17)24-18-12-6-3-7-13-18/h8-9,14-15,17-18H,2-7,10-13H2,1H3,(H,23,24).
What are the key properties of [2-(N,N'-dicyclohexylcarbamimidoyl)selanylcarbonylphenyl] acetate?
[2-(N,N'-dicyclohexylcarbamimidoyl)selanylcarbonylphenyl] acetate has a molecular weight of 449.45 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N,N'-dicyclohexylcarbamimidoyl)selanylcarbonylphenyl] acetate is sourced from PubChem (CID 175678283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).