6-[2-(acetyloxymethyl)-5-isocyanobenzimidazol-1-yl]hexyl 2,2-dimethylpropanoate

C22H29N3O4 — CID 20814081

IUPAC6-[2-(acetyloxymethyl)-5-isocyanobenzimidazol-1-yl]hexyl 2,2-dimethylpropanoate
SMILES[C-]#[N+]c1ccc2c(c1)nc(COC(C)=O)n2CCCCCCOC(=O)C(C)(C)C
InChIInChI=1S/C22H29N3O4/c1-16(26)29-15-20-24-18-14-17(23-5)10-11-19(18)25(20)12-8-6-7-9-13-28-21(27)22(2,3)4/h10-11,14H,6-9,12-13,15H2,1-4H3
InChIKeyLANLZBWNGHALBY-UHFFFAOYSA-N
MW399.49 g/mol
LogP4.80
Rot. Bonds9

About 6-[2-(acetyloxymethyl)-5-isocyanobenzimidazol-1-yl]hexyl 2,2-dimethylpropanoate

6-[2-(acetyloxymethyl)-5-isocyanobenzimidazol-1-yl]hexyl 2,2-dimethylpropanoate (PubChem CID 20814081) has the molecular formula C22H29N3O4 and a molecular weight of 399.49 g/mol. Its IUPAC name is 6-[2-(acetyloxymethyl)-5-isocyanobenzimidazol-1-yl]hexyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name6-[2-(acetyloxymethyl)-5-isocyanobenzimidazol-1-yl]hexyl 2,2-dimethylpropanoate
PubChem CID20814081
Molecular FormulaC22H29N3O4
Molecular Weight399.49 g/mol
Exact Mass399.22
IUPAC Name6-[2-(acetyloxymethyl)-5-isocyanobenzimidazol-1-yl]hexyl 2,2-dimethylpropanoate
SMILES[C-]#[N+]c1ccc2c(c1)nc(COC(C)=O)n2CCCCCCOC(=O)C(C)(C)C
InChIInChI=1S/C22H29N3O4/c1-16(26)29-15-20-24-18-14-17(23-5)10-11-19(18)25(20)12-8-6-7-9-13-28-21(27)22(2,3)4/h10-11,14H,6-9,12-13,15H2,1-4H3
InChIKeyLANLZBWNGHALBY-UHFFFAOYSA-N
XLogP4.80
TPSA74.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-5-isocyano-1-pentylbenzimidazole
CID 20814039
4-[2-(chloromethyl)benzimidazol-1-yl]butyl acetate
CID 23551461
2-[2-[(4-cyclopentyloxyphenoxy)methyl]-5-isocyanobenzimidazol-1-yl]ethanol
CID 20585749
2-[5-isocyano-2-(phenoxymethyl)benzimidazol-1-yl]-N,N-dimethylacetamide
CID 20585779
5-isocyano-1-(3-methylbutyl)-2-(phenylmethoxymethyl)benzimidazole
CID 23551401
[9-[3-[tert-butyl(dimethyl)silyl]oxypropyl]purin-8-yl]methyl acetate
CID 152635465
2-ethyl-1-(3-propoxypropyl)benzimidazole-5-carboxylic acid
CID 82940831
tert-butyl 4-[1-(3-acetyloxypropyl)-2-aminobenzimidazol-5-yl]-3-oxopiperazine-1-carboxylate
CID 126688323
[4-[2-(2-amino-3-pyridinyl)-5-isocyanobenzimidazol-1-yl]phenyl]methyl acetate
CID 171599439
2-(hydroxymethyl)-1-(3-hydroxypropyl)benzimidazole-5-carboxylic acid
CID 46308423
2-[(2,3-dimethylphenoxy)methyl]-1-(3-methoxypropyl)benzimidazole-5-carboxylic acid
CID 46308548
2-(methoxymethyl)-1-(3-methoxypropyl)-5-(trifluoromethyl)benzimidazole
CID 46308515

Frequently Asked Questions

What is the IUPAC name of 6-[2-(acetyloxymethyl)-5-isocyanobenzimidazol-1-yl]hexyl 2,2-dimethylpropanoate?
The IUPAC name of 6-[2-(acetyloxymethyl)-5-isocyanobenzimidazol-1-yl]hexyl 2,2-dimethylpropanoate (CID 20814081) is 6-[2-(acetyloxymethyl)-5-isocyanobenzimidazol-1-yl]hexyl 2,2-dimethylpropanoate.
What is the SMILES notation for 6-[2-(acetyloxymethyl)-5-isocyanobenzimidazol-1-yl]hexyl 2,2-dimethylpropanoate?
The canonical SMILES for 6-[2-(acetyloxymethyl)-5-isocyanobenzimidazol-1-yl]hexyl 2,2-dimethylpropanoate is [C-]#[N+]c1ccc2c(c1)nc(COC(C)=O)n2CCCCCCOC(=O)C(C)(C)C.
What is the InChIKey of 6-[2-(acetyloxymethyl)-5-isocyanobenzimidazol-1-yl]hexyl 2,2-dimethylpropanoate?
The InChIKey is LANLZBWNGHALBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4/c1-16(26)29-15-20-24-18-14-17(23-5)10-11-19(18)25(20)12-8-6-7-9-13-28-21(27)22(2,3)4/h10-11,14H,6-9,12-13,15H2,1-4H3.
What are the key properties of 6-[2-(acetyloxymethyl)-5-isocyanobenzimidazol-1-yl]hexyl 2,2-dimethylpropanoate?
6-[2-(acetyloxymethyl)-5-isocyanobenzimidazol-1-yl]hexyl 2,2-dimethylpropanoate has a molecular weight of 399.49 g/mol, XLogP of 4.80, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(acetyloxymethyl)-5-isocyanobenzimidazol-1-yl]hexyl 2,2-dimethylpropanoate is sourced from PubChem (CID 20814081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).