N-[[1-[3-(2-ethylphenyl)phenyl]benzimidazol-5-yl]methylidene]hydroxylamine

C22H19N3O — CID 87288205

IUPACN-[[1-[3-(2-ethylphenyl)phenyl]benzimidazol-5-yl]methylidene]hydroxylamine
SMILESCCc1ccccc1-c1cccc(-n2cnc3cc(C=NO)ccc32)c1
InChIInChI=1S/C22H19N3O/c1-2-17-6-3-4-9-20(17)18-7-5-8-19(13-18)25-15-23-21-12-16(14-24-26)10-11-22(21)25/h3-15,26H,2H2,1H3
InChIKeyXSPYGHQEISRJIG-UHFFFAOYSA-N
MW341.41 g/mol
LogP5.06
Rot. Bonds4

About N-[[1-[3-(2-ethylphenyl)phenyl]benzimidazol-5-yl]methylidene]hydroxylamine

N-[[1-[3-(2-ethylphenyl)phenyl]benzimidazol-5-yl]methylidene]hydroxylamine (PubChem CID 87288205) has the molecular formula C22H19N3O and a molecular weight of 341.41 g/mol. Its IUPAC name is N-[[1-[3-(2-ethylphenyl)phenyl]benzimidazol-5-yl]methylidene]hydroxylamine.

Molecular Properties

Compound NameN-[[1-[3-(2-ethylphenyl)phenyl]benzimidazol-5-yl]methylidene]hydroxylamine
PubChem CID87288205
Molecular FormulaC22H19N3O
Molecular Weight341.41 g/mol
Exact Mass341.15
IUPAC NameN-[[1-[3-(2-ethylphenyl)phenyl]benzimidazol-5-yl]methylidene]hydroxylamine
SMILESCCc1ccccc1-c1cccc(-n2cnc3cc(C=NO)ccc32)c1
InChIInChI=1S/C22H19N3O/c1-2-17-6-3-4-9-20(17)18-7-5-8-19(13-18)25-15-23-21-12-16(14-24-26)10-11-22(21)25/h3-15,26H,2H2,1H3
InChIKeyXSPYGHQEISRJIG-UHFFFAOYSA-N
XLogP5.06
TPSA50.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.41
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', '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 N-[[1-[3-(2-ethylphenyl)phenyl]benzimidazol-5-yl]methylidene]hydroxylamine?
The IUPAC name of N-[[1-[3-(2-ethylphenyl)phenyl]benzimidazol-5-yl]methylidene]hydroxylamine (CID 87288205) is N-[[1-[3-(2-ethylphenyl)phenyl]benzimidazol-5-yl]methylidene]hydroxylamine.
What is the SMILES notation for N-[[1-[3-(2-ethylphenyl)phenyl]benzimidazol-5-yl]methylidene]hydroxylamine?
The canonical SMILES for N-[[1-[3-(2-ethylphenyl)phenyl]benzimidazol-5-yl]methylidene]hydroxylamine is CCc1ccccc1-c1cccc(-n2cnc3cc(C=NO)ccc32)c1.
What is the InChIKey of N-[[1-[3-(2-ethylphenyl)phenyl]benzimidazol-5-yl]methylidene]hydroxylamine?
The InChIKey is XSPYGHQEISRJIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O/c1-2-17-6-3-4-9-20(17)18-7-5-8-19(13-18)25-15-23-21-12-16(14-24-26)10-11-22(21)25/h3-15,26H,2H2,1H3.
What are the key properties of N-[[1-[3-(2-ethylphenyl)phenyl]benzimidazol-5-yl]methylidene]hydroxylamine?
N-[[1-[3-(2-ethylphenyl)phenyl]benzimidazol-5-yl]methylidene]hydroxylamine has a molecular weight of 341.41 g/mol, XLogP of 5.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[3-(2-ethylphenyl)phenyl]benzimidazol-5-yl]methylidene]hydroxylamine is sourced from PubChem (CID 87288205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).