2-[(S)-methoxy-(4-methylphenyl)methyl]-1H-benzimidazole

C16H16N2O — CID 166630673

IUPAC2-[(S)-methoxy-(4-methylphenyl)methyl]-1H-benzimidazole
SMILESCO[C@@H](c1ccc(C)cc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C16H16N2O/c1-11-7-9-12(10-8-11)15(19-2)16-17-13-5-3-4-6-14(13)18-16/h3-10,15H,1-2H3,(H,17,18)/t15-/m0/s1
InChIKeyOCTWLEJGLMBXCM-HNNXBMFYSA-N
MW252.32 g/mol
LogP3.61
Rot. Bonds3

About 2-[(S)-methoxy-(4-methylphenyl)methyl]-1H-benzimidazole

2-[(S)-methoxy-(4-methylphenyl)methyl]-1H-benzimidazole (PubChem CID 166630673) has the molecular formula C16H16N2O and a molecular weight of 252.32 g/mol. Its IUPAC name is 2-[(S)-methoxy-(4-methylphenyl)methyl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[(S)-methoxy-(4-methylphenyl)methyl]-1H-benzimidazole
PubChem CID166630673
Molecular FormulaC16H16N2O
Molecular Weight252.32 g/mol
Exact Mass252.13
IUPAC Name2-[(S)-methoxy-(4-methylphenyl)methyl]-1H-benzimidazole
SMILESCO[C@@H](c1ccc(C)cc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C16H16N2O/c1-11-7-9-12(10-8-11)15(19-2)16-17-13-5-3-4-6-14(13)18-16/h3-10,15H,1-2H3,(H,17,18)/t15-/m0/s1
InChIKeyOCTWLEJGLMBXCM-HNNXBMFYSA-N
XLogP3.61
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[(S)-methoxy-(4-methylphenyl)methyl]-1H-benzimidazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(S)-methoxy-(4-methylphenyl)methyl]-1H-benzimidazole?
The IUPAC name of 2-[(S)-methoxy-(4-methylphenyl)methyl]-1H-benzimidazole (CID 166630673) is 2-[(S)-methoxy-(4-methylphenyl)methyl]-1H-benzimidazole.
What is the SMILES notation for 2-[(S)-methoxy-(4-methylphenyl)methyl]-1H-benzimidazole?
The canonical SMILES for 2-[(S)-methoxy-(4-methylphenyl)methyl]-1H-benzimidazole is CO[C@@H](c1ccc(C)cc1)c1nc2ccccc2[nH]1.
What is the InChIKey of 2-[(S)-methoxy-(4-methylphenyl)methyl]-1H-benzimidazole?
The InChIKey is OCTWLEJGLMBXCM-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H16N2O/c1-11-7-9-12(10-8-11)15(19-2)16-17-13-5-3-4-6-14(13)18-16/h3-10,15H,1-2H3,(H,17,18)/t15-/m0/s1.
What are the key properties of 2-[(S)-methoxy-(4-methylphenyl)methyl]-1H-benzimidazole?
2-[(S)-methoxy-(4-methylphenyl)methyl]-1H-benzimidazole has a molecular weight of 252.32 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-methoxy-(4-methylphenyl)methyl]-1H-benzimidazole is sourced from PubChem (CID 166630673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).