2-[2-(chloromethyl)-5-isocyanobenzimidazol-1-yl]-N-cyclohexylacetamide

C17H19ClN4O — CID 20585754

IUPAC2-[2-(chloromethyl)-5-isocyanobenzimidazol-1-yl]-N-cyclohexylacetamide
SMILES[C-]#[N+]c1ccc2c(c1)nc(CCl)n2CC(=O)NC1CCCCC1
InChIInChI=1S/C17H19ClN4O/c1-19-13-7-8-15-14(9-13)21-16(10-18)22(15)11-17(23)20-12-5-3-2-4-6-12/h7-9,12H,2-6,10-11H2,(H,20,23)
InChIKeyWIMGFIXHNGSATH-UHFFFAOYSA-N
MW330.82 g/mol
LogP3.77
Rot. Bonds4

About 2-[2-(chloromethyl)-5-isocyanobenzimidazol-1-yl]-N-cyclohexylacetamide

2-[2-(chloromethyl)-5-isocyanobenzimidazol-1-yl]-N-cyclohexylacetamide (PubChem CID 20585754) has the molecular formula C17H19ClN4O and a molecular weight of 330.82 g/mol. Its IUPAC name is 2-[2-(chloromethyl)-5-isocyanobenzimidazol-1-yl]-N-cyclohexylacetamide.

Molecular Properties

Compound Name2-[2-(chloromethyl)-5-isocyanobenzimidazol-1-yl]-N-cyclohexylacetamide
PubChem CID20585754
Molecular FormulaC17H19ClN4O
Molecular Weight330.82 g/mol
Exact Mass330.12
IUPAC Name2-[2-(chloromethyl)-5-isocyanobenzimidazol-1-yl]-N-cyclohexylacetamide
SMILES[C-]#[N+]c1ccc2c(c1)nc(CCl)n2CC(=O)NC1CCCCC1
InChIInChI=1S/C17H19ClN4O/c1-19-13-7-8-15-14(9-13)21-16(10-18)22(15)11-17(23)20-12-5-3-2-4-6-12/h7-9,12H,2-6,10-11H2,(H,20,23)
InChIKeyWIMGFIXHNGSATH-UHFFFAOYSA-N
XLogP3.77
TPSA51.28 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.82
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(chloromethyl)imidazo[4,5-c]pyridin-1-yl]-N-cyclopropylacetamide
CID 79292582
2-[5-chloro-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N-cyclopropylacetamide
CID 66111401
2-[6-bromo-2-(chloromethyl)-5-fluorobenzimidazol-1-yl]-N-cyclopropylacetamide
CID 116738808
2-[5-amino-2-(hydroxymethyl)benzimidazol-1-yl]-N-cyclopropylacetamide
CID 62595456
N-cyclohexyl-2-(2-propylbenzimidazol-1-yl)acetamide
CID 17028657
N-cyclooctyl-2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetamide
CID 34366434
N-cyclohexyl-2-[2-(naphthalen-2-yloxymethyl)benzimidazol-1-yl]acetamide
CID 17032294
3-[5-chloro-2-(2-chloroethyl)benzimidazol-1-yl]-N-cyclopropylpropanamide
CID 79378569
N-[2-[1-[2-(cyclohexylamino)-2-oxoethyl]benzimidazol-2-yl]ethyl]-2-methylbenzamide
CID 17030705
2-[5-bromo-2-(chloromethyl)benzimidazol-1-yl]-N-methylacetamide
CID 43661028
2-[2-(chloromethyl)-5-fluorobenzimidazol-1-yl]-N-methylacetamide
CID 43661029
N-[[1-[2-(cyclopentylamino)-2-oxoethyl]benzimidazol-2-yl]methyl]-3-methylbenzamide
CID 17029444

Frequently Asked Questions

What is the IUPAC name of 2-[2-(chloromethyl)-5-isocyanobenzimidazol-1-yl]-N-cyclohexylacetamide?
The IUPAC name of 2-[2-(chloromethyl)-5-isocyanobenzimidazol-1-yl]-N-cyclohexylacetamide (CID 20585754) is 2-[2-(chloromethyl)-5-isocyanobenzimidazol-1-yl]-N-cyclohexylacetamide.
What is the SMILES notation for 2-[2-(chloromethyl)-5-isocyanobenzimidazol-1-yl]-N-cyclohexylacetamide?
The canonical SMILES for 2-[2-(chloromethyl)-5-isocyanobenzimidazol-1-yl]-N-cyclohexylacetamide is [C-]#[N+]c1ccc2c(c1)nc(CCl)n2CC(=O)NC1CCCCC1.
What is the InChIKey of 2-[2-(chloromethyl)-5-isocyanobenzimidazol-1-yl]-N-cyclohexylacetamide?
The InChIKey is WIMGFIXHNGSATH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN4O/c1-19-13-7-8-15-14(9-13)21-16(10-18)22(15)11-17(23)20-12-5-3-2-4-6-12/h7-9,12H,2-6,10-11H2,(H,20,23).
What are the key properties of 2-[2-(chloromethyl)-5-isocyanobenzimidazol-1-yl]-N-cyclohexylacetamide?
2-[2-(chloromethyl)-5-isocyanobenzimidazol-1-yl]-N-cyclohexylacetamide has a molecular weight of 330.82 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(chloromethyl)-5-isocyanobenzimidazol-1-yl]-N-cyclohexylacetamide is sourced from PubChem (CID 20585754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).