3-[2-(1H-imidazol-5-yl)ethyl]benzenecarboximidamide

C12H14N4 — CID 23368243

IUPAC3-[2-(1H-imidazol-5-yl)ethyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(CCc2cnc[nH]2)c1
InChIInChI=1S/C12H14N4/c13-12(14)10-3-1-2-9(6-10)4-5-11-7-15-8-16-11/h1-3,6-8H,4-5H2,(H3,13,14)(H,15,16)
InChIKeyRZRFLWGZONKLLU-UHFFFAOYSA-N
MW214.27 g/mol
LogP1.48
Rot. Bonds4

About 3-[2-(1H-imidazol-5-yl)ethyl]benzenecarboximidamide

3-[2-(1H-imidazol-5-yl)ethyl]benzenecarboximidamide (PubChem CID 23368243) has the molecular formula C12H14N4 and a molecular weight of 214.27 g/mol. Its IUPAC name is 3-[2-(1H-imidazol-5-yl)ethyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-[2-(1H-imidazol-5-yl)ethyl]benzenecarboximidamide
PubChem CID23368243
Molecular FormulaC12H14N4
Molecular Weight214.27 g/mol
Exact Mass214.12
IUPAC Name3-[2-(1H-imidazol-5-yl)ethyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(CCc2cnc[nH]2)c1
InChIInChI=1S/C12H14N4/c13-12(14)10-3-1-2-9(6-10)4-5-11-7-15-8-16-11/h1-3,6-8H,4-5H2,(H3,13,14)(H,15,16)
InChIKeyRZRFLWGZONKLLU-UHFFFAOYSA-N
XLogP1.48
TPSA78.55 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.27
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 3-[2-(1H-imidazol-5-yl)ethyl]benzenecarboximidamide?
The IUPAC name of 3-[2-(1H-imidazol-5-yl)ethyl]benzenecarboximidamide (CID 23368243) is 3-[2-(1H-imidazol-5-yl)ethyl]benzenecarboximidamide.
What is the SMILES notation for 3-[2-(1H-imidazol-5-yl)ethyl]benzenecarboximidamide?
The canonical SMILES for 3-[2-(1H-imidazol-5-yl)ethyl]benzenecarboximidamide is [H]/N=C(\N)c1cccc(CCc2cnc[nH]2)c1.
What is the InChIKey of 3-[2-(1H-imidazol-5-yl)ethyl]benzenecarboximidamide?
The InChIKey is RZRFLWGZONKLLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4/c13-12(14)10-3-1-2-9(6-10)4-5-11-7-15-8-16-11/h1-3,6-8H,4-5H2,(H3,13,14)(H,15,16).
What are the key properties of 3-[2-(1H-imidazol-5-yl)ethyl]benzenecarboximidamide?
3-[2-(1H-imidazol-5-yl)ethyl]benzenecarboximidamide has a molecular weight of 214.27 g/mol, XLogP of 1.48, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1H-imidazol-5-yl)ethyl]benzenecarboximidamide is sourced from PubChem (CID 23368243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).