2-chloro-N'-(2-cyclohexyl-1,3-dioxoisoindol-5-yl)ethanimidamide

C16H18ClN3O2 — CID 169368426

IUPAC2-chloro-N'-(2-cyclohexyl-1,3-dioxoisoindol-5-yl)ethanimidamide
SMILESN/C(CCl)=N/c1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O
InChIInChI=1S/C16H18ClN3O2/c17-9-14(18)19-10-6-7-12-13(8-10)16(22)20(15(12)21)11-4-2-1-3-5-11/h6-8,11H,1-5,9H2,(H2,18,19)
InChIKeyCMFPIZSOYRFNQI-UHFFFAOYSA-N
MW319.79 g/mol
LogP2.84
Rot. Bonds3

About 2-chloro-N'-(2-cyclohexyl-1,3-dioxoisoindol-5-yl)ethanimidamide

2-chloro-N'-(2-cyclohexyl-1,3-dioxoisoindol-5-yl)ethanimidamide (PubChem CID 169368426) has the molecular formula C16H18ClN3O2 and a molecular weight of 319.79 g/mol. Its IUPAC name is 2-chloro-N'-(2-cyclohexyl-1,3-dioxoisoindol-5-yl)ethanimidamide.

Molecular Properties

Compound Name2-chloro-N'-(2-cyclohexyl-1,3-dioxoisoindol-5-yl)ethanimidamide
PubChem CID169368426
Molecular FormulaC16H18ClN3O2
Molecular Weight319.79 g/mol
Exact Mass319.11
IUPAC Name2-chloro-N'-(2-cyclohexyl-1,3-dioxoisoindol-5-yl)ethanimidamide
SMILESN/C(CCl)=N/c1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O
InChIInChI=1S/C16H18ClN3O2/c17-9-14(18)19-10-6-7-12-13(8-10)16(22)20(15(12)21)11-4-2-1-3-5-11/h6-8,11H,1-5,9H2,(H2,18,19)
InChIKeyCMFPIZSOYRFNQI-UHFFFAOYSA-N
XLogP2.84
TPSA75.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.79
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N'-(2-cyclohexyl-1,3-dioxoisoindol-5-yl)ethanimidamide?
The IUPAC name of 2-chloro-N'-(2-cyclohexyl-1,3-dioxoisoindol-5-yl)ethanimidamide (CID 169368426) is 2-chloro-N'-(2-cyclohexyl-1,3-dioxoisoindol-5-yl)ethanimidamide.
What is the SMILES notation for 2-chloro-N'-(2-cyclohexyl-1,3-dioxoisoindol-5-yl)ethanimidamide?
The canonical SMILES for 2-chloro-N'-(2-cyclohexyl-1,3-dioxoisoindol-5-yl)ethanimidamide is N/C(CCl)=N/c1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O.
What is the InChIKey of 2-chloro-N'-(2-cyclohexyl-1,3-dioxoisoindol-5-yl)ethanimidamide?
The InChIKey is CMFPIZSOYRFNQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O2/c17-9-14(18)19-10-6-7-12-13(8-10)16(22)20(15(12)21)11-4-2-1-3-5-11/h6-8,11H,1-5,9H2,(H2,18,19).
What are the key properties of 2-chloro-N'-(2-cyclohexyl-1,3-dioxoisoindol-5-yl)ethanimidamide?
2-chloro-N'-(2-cyclohexyl-1,3-dioxoisoindol-5-yl)ethanimidamide has a molecular weight of 319.79 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N'-(2-cyclohexyl-1,3-dioxoisoindol-5-yl)ethanimidamide is sourced from PubChem (CID 169368426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).