1-[4-[2-(2-cyclohexylethyl)-1H-imidazol-5-yl]phenyl]-2-nitroguanidine

C18H24N6O2 — CID 173143462

IUPAC1-[4-[2-(2-cyclohexylethyl)-1H-imidazol-5-yl]phenyl]-2-nitroguanidine
SMILESN/C(=N\[N+](=O)[O-])Nc1ccc(-c2cnc(CCC3CCCCC3)[nH]2)cc1
InChIInChI=1S/C18H24N6O2/c19-18(23-24(25)26)21-15-9-7-14(8-10-15)16-12-20-17(22-16)11-6-13-4-2-1-3-5-13/h7-10,12-13H,1-6,11H2,(H,20,22)(H3,19,21,23)
InChIKeyXYAKELZFPYKSME-UHFFFAOYSA-N
MW356.43 g/mol
LogP3.51
Rot. Bonds6

About 1-[4-[2-(2-cyclohexylethyl)-1H-imidazol-5-yl]phenyl]-2-nitroguanidine

1-[4-[2-(2-cyclohexylethyl)-1H-imidazol-5-yl]phenyl]-2-nitroguanidine (PubChem CID 173143462) has the molecular formula C18H24N6O2 and a molecular weight of 356.43 g/mol. Its IUPAC name is 1-[4-[2-(2-cyclohexylethyl)-1H-imidazol-5-yl]phenyl]-2-nitroguanidine.

Molecular Properties

Compound Name1-[4-[2-(2-cyclohexylethyl)-1H-imidazol-5-yl]phenyl]-2-nitroguanidine
PubChem CID173143462
Molecular FormulaC18H24N6O2
Molecular Weight356.43 g/mol
Exact Mass356.20
IUPAC Name1-[4-[2-(2-cyclohexylethyl)-1H-imidazol-5-yl]phenyl]-2-nitroguanidine
SMILESN/C(=N\[N+](=O)[O-])Nc1ccc(-c2cnc(CCC3CCCCC3)[nH]2)cc1
InChIInChI=1S/C18H24N6O2/c19-18(23-24(25)26)21-15-9-7-14(8-10-15)16-12-20-17(22-16)11-6-13-4-2-1-3-5-13/h7-10,12-13H,1-6,11H2,(H,20,22)(H3,19,21,23)
InChIKeyXYAKELZFPYKSME-UHFFFAOYSA-N
XLogP3.51
TPSA122.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(2-cyclohexylethyl)-1H-imidazol-5-yl]phenyl]-2-nitroguanidine?
The IUPAC name of 1-[4-[2-(2-cyclohexylethyl)-1H-imidazol-5-yl]phenyl]-2-nitroguanidine (CID 173143462) is 1-[4-[2-(2-cyclohexylethyl)-1H-imidazol-5-yl]phenyl]-2-nitroguanidine.
What is the SMILES notation for 1-[4-[2-(2-cyclohexylethyl)-1H-imidazol-5-yl]phenyl]-2-nitroguanidine?
The canonical SMILES for 1-[4-[2-(2-cyclohexylethyl)-1H-imidazol-5-yl]phenyl]-2-nitroguanidine is N/C(=N\[N+](=O)[O-])Nc1ccc(-c2cnc(CCC3CCCCC3)[nH]2)cc1.
What is the InChIKey of 1-[4-[2-(2-cyclohexylethyl)-1H-imidazol-5-yl]phenyl]-2-nitroguanidine?
The InChIKey is XYAKELZFPYKSME-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O2/c19-18(23-24(25)26)21-15-9-7-14(8-10-15)16-12-20-17(22-16)11-6-13-4-2-1-3-5-13/h7-10,12-13H,1-6,11H2,(H,20,22)(H3,19,21,23).
What are the key properties of 1-[4-[2-(2-cyclohexylethyl)-1H-imidazol-5-yl]phenyl]-2-nitroguanidine?
1-[4-[2-(2-cyclohexylethyl)-1H-imidazol-5-yl]phenyl]-2-nitroguanidine has a molecular weight of 356.43 g/mol, XLogP of 3.51, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(2-cyclohexylethyl)-1H-imidazol-5-yl]phenyl]-2-nitroguanidine is sourced from PubChem (CID 173143462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).