5-isocyano-1-(3-methylbutyl)-2-(phenylmethoxymethyl)benzimidazole

C21H23N3O — CID 23551401

IUPAC5-isocyano-1-(3-methylbutyl)-2-(phenylmethoxymethyl)benzimidazole
SMILES[C-]#[N+]c1ccc2c(c1)nc(COCc1ccccc1)n2CCC(C)C
InChIInChI=1S/C21H23N3O/c1-16(2)11-12-24-20-10-9-18(22-3)13-19(20)23-21(24)15-25-14-17-7-5-4-6-8-17/h4-10,13,16H,11-12,14-15H2,1-2H3
InChIKeyVCGMCCHLJCCBIK-UHFFFAOYSA-N
MW333.44 g/mol
LogP5.35
Rot. Bonds7

About 5-isocyano-1-(3-methylbutyl)-2-(phenylmethoxymethyl)benzimidazole

5-isocyano-1-(3-methylbutyl)-2-(phenylmethoxymethyl)benzimidazole (PubChem CID 23551401) has the molecular formula C21H23N3O and a molecular weight of 333.44 g/mol. Its IUPAC name is 5-isocyano-1-(3-methylbutyl)-2-(phenylmethoxymethyl)benzimidazole.

Molecular Properties

Compound Name5-isocyano-1-(3-methylbutyl)-2-(phenylmethoxymethyl)benzimidazole
PubChem CID23551401
Molecular FormulaC21H23N3O
Molecular Weight333.44 g/mol
Exact Mass333.18
IUPAC Name5-isocyano-1-(3-methylbutyl)-2-(phenylmethoxymethyl)benzimidazole
SMILES[C-]#[N+]c1ccc2c(c1)nc(COCc1ccccc1)n2CCC(C)C
InChIInChI=1S/C21H23N3O/c1-16(2)11-12-24-20-10-9-18(22-3)13-19(20)23-21(24)15-25-14-17-7-5-4-6-8-17/h4-10,13,16H,11-12,14-15H2,1-2H3
InChIKeyVCGMCCHLJCCBIK-UHFFFAOYSA-N
XLogP5.35
TPSA31.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.44
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 5-isocyano-1-(3-methylbutyl)-2-(phenylmethoxymethyl)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 5-isocyano-1-(3-methylbutyl)-2-(phenylmethoxymethyl)benzimidazole?
The IUPAC name of 5-isocyano-1-(3-methylbutyl)-2-(phenylmethoxymethyl)benzimidazole (CID 23551401) is 5-isocyano-1-(3-methylbutyl)-2-(phenylmethoxymethyl)benzimidazole.
What is the SMILES notation for 5-isocyano-1-(3-methylbutyl)-2-(phenylmethoxymethyl)benzimidazole?
The canonical SMILES for 5-isocyano-1-(3-methylbutyl)-2-(phenylmethoxymethyl)benzimidazole is [C-]#[N+]c1ccc2c(c1)nc(COCc1ccccc1)n2CCC(C)C.
What is the InChIKey of 5-isocyano-1-(3-methylbutyl)-2-(phenylmethoxymethyl)benzimidazole?
The InChIKey is VCGMCCHLJCCBIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O/c1-16(2)11-12-24-20-10-9-18(22-3)13-19(20)23-21(24)15-25-14-17-7-5-4-6-8-17/h4-10,13,16H,11-12,14-15H2,1-2H3.
What are the key properties of 5-isocyano-1-(3-methylbutyl)-2-(phenylmethoxymethyl)benzimidazole?
5-isocyano-1-(3-methylbutyl)-2-(phenylmethoxymethyl)benzimidazole has a molecular weight of 333.44 g/mol, XLogP of 5.35, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-isocyano-1-(3-methylbutyl)-2-(phenylmethoxymethyl)benzimidazole is sourced from PubChem (CID 23551401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).