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

C13H16ClN3O2 — CID 169369665

IUPAC2-chloro-N'-(2-cyano-4,5-diethoxyphenyl)ethanimidamide
SMILESCCOc1cc(C#N)c(/N=C(/N)CCl)cc1OCC
InChIInChI=1S/C13H16ClN3O2/c1-3-18-11-5-9(8-15)10(17-13(16)7-14)6-12(11)19-4-2/h5-6H,3-4,7H2,1-2H3,(H2,16,17)
InChIKeyLJGLEIIKWNBDOV-UHFFFAOYSA-N
MW281.74 g/mol
LogP2.58
Rot. Bonds6

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

2-chloro-N'-(2-cyano-4,5-diethoxyphenyl)ethanimidamide (PubChem CID 169369665) has the molecular formula C13H16ClN3O2 and a molecular weight of 281.74 g/mol. Its IUPAC name is 2-chloro-N'-(2-cyano-4,5-diethoxyphenyl)ethanimidamide.

Molecular Properties

Compound Name2-chloro-N'-(2-cyano-4,5-diethoxyphenyl)ethanimidamide
PubChem CID169369665
Molecular FormulaC13H16ClN3O2
Molecular Weight281.74 g/mol
Exact Mass281.09
IUPAC Name2-chloro-N'-(2-cyano-4,5-diethoxyphenyl)ethanimidamide
SMILESCCOc1cc(C#N)c(/N=C(/N)CCl)cc1OCC
InChIInChI=1S/C13H16ClN3O2/c1-3-18-11-5-9(8-15)10(17-13(16)7-14)6-12(11)19-4-2/h5-6H,3-4,7H2,1-2H3,(H2,16,17)
InChIKeyLJGLEIIKWNBDOV-UHFFFAOYSA-N
XLogP2.58
TPSA80.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.74
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Related Compounds

2-chloro-N'-(4,5-dichloro-2-cyanophenyl)ethanimidamide
CID 169369229
N'-(4-bromo-2-cyanophenyl)-2-chloroethanimidamide
CID 169369696
2-chloro-N'-[4-(difluoromethoxy)-3-ethoxyphenyl]ethanimidamide
CID 169367630
2-chloro-N'-(6-cyano-3-methoxy-2-methylphenyl)ethanimidamide
CID 169366267
2-chloro-N'-(2,4-dicyano-6-methylphenyl)ethanimidamide
CID 169369151
2-chloro-N'-(4-chloro-2,5-dimethoxyphenyl)ethanimidamide
CID 169369656
2-(4-cyano-3-ethoxyphenyl)-1-(diaminomethylidene)guanidine
CID 168603465
4-[(1-amino-2-chloroethylidene)amino]-3-methoxybenzoic acid
CID 169365205
2-chloro-N'-(4-cyano-3,5-diethylphenyl)ethanimidamide
CID 169368616
N'-(2-butoxyphenyl)-2-chloroethanimidamide
CID 169368773
2-chloro-5-ethoxy-4-(2-methylpropoxy)benzonitrile
CID 100586525
2-[(2-cyano-4,5-diethoxyanilino)methylidene]propanedinitrile
CID 168545462

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N'-(2-cyano-4,5-diethoxyphenyl)ethanimidamide?
The IUPAC name of 2-chloro-N'-(2-cyano-4,5-diethoxyphenyl)ethanimidamide (CID 169369665) is 2-chloro-N'-(2-cyano-4,5-diethoxyphenyl)ethanimidamide.
What is the SMILES notation for 2-chloro-N'-(2-cyano-4,5-diethoxyphenyl)ethanimidamide?
The canonical SMILES for 2-chloro-N'-(2-cyano-4,5-diethoxyphenyl)ethanimidamide is CCOc1cc(C#N)c(/N=C(/N)CCl)cc1OCC.
What is the InChIKey of 2-chloro-N'-(2-cyano-4,5-diethoxyphenyl)ethanimidamide?
The InChIKey is LJGLEIIKWNBDOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O2/c1-3-18-11-5-9(8-15)10(17-13(16)7-14)6-12(11)19-4-2/h5-6H,3-4,7H2,1-2H3,(H2,16,17).
What are the key properties of 2-chloro-N'-(2-cyano-4,5-diethoxyphenyl)ethanimidamide?
2-chloro-N'-(2-cyano-4,5-diethoxyphenyl)ethanimidamide has a molecular weight of 281.74 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N'-(2-cyano-4,5-diethoxyphenyl)ethanimidamide is sourced from PubChem (CID 169369665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).