3-chloro-4-(2-ethylimidazol-1-yl)benzenecarboximidamide

C12H13ClN4 — CID 63089231

IUPAC3-chloro-4-(2-ethylimidazol-1-yl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(-n2ccnc2CC)c(Cl)c1
InChIInChI=1S/C12H13ClN4/c1-2-11-16-5-6-17(11)10-4-3-8(12(14)15)7-9(10)13/h3-7H,2H2,1H3,(H3,14,15)
InChIKeyUUQYTWWLLBDBJU-UHFFFAOYSA-N
MW248.72 g/mol
LogP2.37
Rot. Bonds3

About 3-chloro-4-(2-ethylimidazol-1-yl)benzenecarboximidamide

3-chloro-4-(2-ethylimidazol-1-yl)benzenecarboximidamide (PubChem CID 63089231) has the molecular formula C12H13ClN4 and a molecular weight of 248.72 g/mol. Its IUPAC name is 3-chloro-4-(2-ethylimidazol-1-yl)benzenecarboximidamide.

Molecular Properties

Compound Name3-chloro-4-(2-ethylimidazol-1-yl)benzenecarboximidamide
PubChem CID63089231
Molecular FormulaC12H13ClN4
Molecular Weight248.72 g/mol
Exact Mass248.08
IUPAC Name3-chloro-4-(2-ethylimidazol-1-yl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(-n2ccnc2CC)c(Cl)c1
InChIInChI=1S/C12H13ClN4/c1-2-11-16-5-6-17(11)10-4-3-8(12(14)15)7-9(10)13/h3-7H,2H2,1H3,(H3,14,15)
InChIKeyUUQYTWWLLBDBJU-UHFFFAOYSA-N
XLogP2.37
TPSA67.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.72
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2-ethylimidazol-1-yl)-3,5-difluorobenzenecarboximidamide
CID 81293852
5-(2-ethylimidazol-1-yl)pyridine-2-carboximidamide
CID 115489732
1-[4-(bromomethyl)-2-chlorophenyl]-2-ethylimidazole
CID 107085938
3-chloro-4-(4-ethylpiperidin-1-yl)benzenecarboximidamide
CID 63088065
1-[3-chloro-4-(2-ethylimidazol-1-yl)phenyl]-N-methylmethanamine
CID 81150062
3-amino-4-(2-ethylimidazol-1-yl)benzoic acid
CID 61405550
3-chloro-4-[4-(2-methylpropyl)piperazin-1-yl]benzenecarboximidamide
CID 63089228
3-chloro-4-(3-ethyl-4-methylpiperazin-1-yl)benzenecarboximidamide
CID 63609196
4-(azocan-1-yl)-3-chlorobenzenecarboximidamide
CID 63088884
3-chloro-4-(4-hydroxypiperidin-1-yl)benzenecarboximidamide
CID 63087893
(E)-3-[3-chloro-4-(2-ethylimidazol-1-yl)phenyl]prop-2-enoic acid
CID 81154605
3-chloro-4-(3,4-dihydroxypyrrolidin-1-yl)benzenecarboximidamide
CID 106669767

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(2-ethylimidazol-1-yl)benzenecarboximidamide?
The IUPAC name of 3-chloro-4-(2-ethylimidazol-1-yl)benzenecarboximidamide (CID 63089231) is 3-chloro-4-(2-ethylimidazol-1-yl)benzenecarboximidamide.
What is the SMILES notation for 3-chloro-4-(2-ethylimidazol-1-yl)benzenecarboximidamide?
The canonical SMILES for 3-chloro-4-(2-ethylimidazol-1-yl)benzenecarboximidamide is [H]/N=C(\N)c1ccc(-n2ccnc2CC)c(Cl)c1.
What is the InChIKey of 3-chloro-4-(2-ethylimidazol-1-yl)benzenecarboximidamide?
The InChIKey is UUQYTWWLLBDBJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4/c1-2-11-16-5-6-17(11)10-4-3-8(12(14)15)7-9(10)13/h3-7H,2H2,1H3,(H3,14,15).
What are the key properties of 3-chloro-4-(2-ethylimidazol-1-yl)benzenecarboximidamide?
3-chloro-4-(2-ethylimidazol-1-yl)benzenecarboximidamide has a molecular weight of 248.72 g/mol, XLogP of 2.37, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(2-ethylimidazol-1-yl)benzenecarboximidamide is sourced from PubChem (CID 63089231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).