2-[5-isocyano-2-(phenoxymethyl)benzimidazol-1-yl]-N,N-dimethylacetamide

C19H18N4O2 — CID 20585779

IUPAC2-[5-isocyano-2-(phenoxymethyl)benzimidazol-1-yl]-N,N-dimethylacetamide
SMILES[C-]#[N+]c1ccc2c(c1)nc(COc1ccccc1)n2CC(=O)N(C)C
InChIInChI=1S/C19H18N4O2/c1-20-14-9-10-17-16(11-14)21-18(23(17)12-19(24)22(2)3)13-25-15-7-5-4-6-8-15/h4-11H,12-13H2,2-3H3
InChIKeyFYNZHCAMGWGPBH-UHFFFAOYSA-N
MW334.38 g/mol
LogP3.25
Rot. Bonds5

About 2-[5-isocyano-2-(phenoxymethyl)benzimidazol-1-yl]-N,N-dimethylacetamide

2-[5-isocyano-2-(phenoxymethyl)benzimidazol-1-yl]-N,N-dimethylacetamide (PubChem CID 20585779) has the molecular formula C19H18N4O2 and a molecular weight of 334.38 g/mol. Its IUPAC name is 2-[5-isocyano-2-(phenoxymethyl)benzimidazol-1-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[5-isocyano-2-(phenoxymethyl)benzimidazol-1-yl]-N,N-dimethylacetamide
PubChem CID20585779
Molecular FormulaC19H18N4O2
Molecular Weight334.38 g/mol
Exact Mass334.14
IUPAC Name2-[5-isocyano-2-(phenoxymethyl)benzimidazol-1-yl]-N,N-dimethylacetamide
SMILES[C-]#[N+]c1ccc2c(c1)nc(COc1ccccc1)n2CC(=O)N(C)C
InChIInChI=1S/C19H18N4O2/c1-20-14-9-10-17-16(11-14)21-18(23(17)12-19(24)22(2)3)13-25-15-7-5-4-6-8-15/h4-11H,12-13H2,2-3H3
InChIKeyFYNZHCAMGWGPBH-UHFFFAOYSA-N
XLogP3.25
TPSA51.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[(4-chlorophenoxy)methyl]benzimidazol-1-yl]-N-ethyl-N-phenylacetamide
CID 16997147
N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-2-[2-(phenoxymethyl)benzimidazol-1-yl]acetamide
CID 17474837
N-methyl-2-[2-(phenoxymethyl)benzimidazol-1-yl]-N-(thiophen-3-ylmethyl)acetamide
CID 60600997
N-methyl-2-[2-(phenoxymethyl)benzimidazol-1-yl]-N-pyrrolidin-3-ylacetamide
CID 119551273
1-(2-ethoxyethyl)-2-(phenoxymethyl)benzimidazole-5-carboxylic acid
CID 46309221
N,N-dicyclohexyl-2-[2-(phenoxymethyl)benzimidazol-1-yl]acetamide
CID 16997064
N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-2-[2-(phenoxymethyl)benzimidazol-1-yl]acetamide
CID 37207886
N-(3-amino-4-methylpentyl)-N-methyl-2-[2-(phenoxymethyl)benzimidazol-1-yl]acetamide;dihydrochloride
CID 119658469
N-benzyl-N-methyl-2-[2-(naphthalen-2-yloxymethyl)benzimidazol-1-yl]acetamide
CID 16999316
N-ethyl-N-[2-(ethylamino)-2-oxoethyl]-2-[2-(phenoxymethyl)benzimidazol-1-yl]acetamide
CID 34804322
2-[2-[(2-methoxyphenoxy)methyl]benzimidazol-1-yl]-N-methyl-N-phenylacetamide
CID 16997554
2-[2-[(4-cyclopentyloxyphenoxy)methyl]-5-isocyanobenzimidazol-1-yl]ethanol
CID 20585749

Frequently Asked Questions

What is the IUPAC name of 2-[5-isocyano-2-(phenoxymethyl)benzimidazol-1-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[5-isocyano-2-(phenoxymethyl)benzimidazol-1-yl]-N,N-dimethylacetamide (CID 20585779) is 2-[5-isocyano-2-(phenoxymethyl)benzimidazol-1-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[5-isocyano-2-(phenoxymethyl)benzimidazol-1-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[5-isocyano-2-(phenoxymethyl)benzimidazol-1-yl]-N,N-dimethylacetamide is [C-]#[N+]c1ccc2c(c1)nc(COc1ccccc1)n2CC(=O)N(C)C.
What is the InChIKey of 2-[5-isocyano-2-(phenoxymethyl)benzimidazol-1-yl]-N,N-dimethylacetamide?
The InChIKey is FYNZHCAMGWGPBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O2/c1-20-14-9-10-17-16(11-14)21-18(23(17)12-19(24)22(2)3)13-25-15-7-5-4-6-8-15/h4-11H,12-13H2,2-3H3.
What are the key properties of 2-[5-isocyano-2-(phenoxymethyl)benzimidazol-1-yl]-N,N-dimethylacetamide?
2-[5-isocyano-2-(phenoxymethyl)benzimidazol-1-yl]-N,N-dimethylacetamide has a molecular weight of 334.38 g/mol, XLogP of 3.25, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-isocyano-2-(phenoxymethyl)benzimidazol-1-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 20585779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).