2-chloro-N'-(4-cyano-3,5-diethylphenyl)ethanimidamide

C13H16ClN3 — CID 169368616

IUPAC2-chloro-N'-(4-cyano-3,5-diethylphenyl)ethanimidamide
SMILESCCc1cc(/N=C(/N)CCl)cc(CC)c1C#N
InChIInChI=1S/C13H16ClN3/c1-3-9-5-11(17-13(16)7-14)6-10(4-2)12(9)8-15/h5-6H,3-4,7H2,1-2H3,(H2,16,17)
InChIKeyFCOVHBQVEZXMBT-UHFFFAOYSA-N
MW249.74 g/mol
LogP2.91
Rot. Bonds4

About 2-chloro-N'-(4-cyano-3,5-diethylphenyl)ethanimidamide

2-chloro-N'-(4-cyano-3,5-diethylphenyl)ethanimidamide (PubChem CID 169368616) has the molecular formula C13H16ClN3 and a molecular weight of 249.74 g/mol. Its IUPAC name is 2-chloro-N'-(4-cyano-3,5-diethylphenyl)ethanimidamide.

Molecular Properties

Compound Name2-chloro-N'-(4-cyano-3,5-diethylphenyl)ethanimidamide
PubChem CID169368616
Molecular FormulaC13H16ClN3
Molecular Weight249.74 g/mol
Exact Mass249.10
IUPAC Name2-chloro-N'-(4-cyano-3,5-diethylphenyl)ethanimidamide
SMILESCCc1cc(/N=C(/N)CCl)cc(CC)c1C#N
InChIInChI=1S/C13H16ClN3/c1-3-9-5-11(17-13(16)7-14)6-10(4-2)12(9)8-15/h5-6H,3-4,7H2,1-2H3,(H2,16,17)
InChIKeyFCOVHBQVEZXMBT-UHFFFAOYSA-N
XLogP2.91
TPSA62.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.74
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N'-(4-cyano-3,5-diethylphenyl)ethanimidamide?
The IUPAC name of 2-chloro-N'-(4-cyano-3,5-diethylphenyl)ethanimidamide (CID 169368616) is 2-chloro-N'-(4-cyano-3,5-diethylphenyl)ethanimidamide.
What is the SMILES notation for 2-chloro-N'-(4-cyano-3,5-diethylphenyl)ethanimidamide?
The canonical SMILES for 2-chloro-N'-(4-cyano-3,5-diethylphenyl)ethanimidamide is CCc1cc(/N=C(/N)CCl)cc(CC)c1C#N.
What is the InChIKey of 2-chloro-N'-(4-cyano-3,5-diethylphenyl)ethanimidamide?
The InChIKey is FCOVHBQVEZXMBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3/c1-3-9-5-11(17-13(16)7-14)6-10(4-2)12(9)8-15/h5-6H,3-4,7H2,1-2H3,(H2,16,17).
What are the key properties of 2-chloro-N'-(4-cyano-3,5-diethylphenyl)ethanimidamide?
2-chloro-N'-(4-cyano-3,5-diethylphenyl)ethanimidamide has a molecular weight of 249.74 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N'-(4-cyano-3,5-diethylphenyl)ethanimidamide is sourced from PubChem (CID 169368616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).