2-ethyl-5-isocyano-1-pentylbenzimidazole

C15H19N3 — CID 20814039

IUPAC2-ethyl-5-isocyano-1-pentylbenzimidazole
SMILES[C-]#[N+]c1ccc2c(c1)nc(CC)n2CCCCC
InChIInChI=1S/C15H19N3/c1-4-6-7-10-18-14-9-8-12(16-3)11-13(14)17-15(18)5-2/h8-9,11H,4-7,10H2,1-2H3
InChIKeyCWMSBRKGQKJMAV-UHFFFAOYSA-N
MW241.34 g/mol
LogP4.34
Rot. Bonds5

About 2-ethyl-5-isocyano-1-pentylbenzimidazole

2-ethyl-5-isocyano-1-pentylbenzimidazole (PubChem CID 20814039) has the molecular formula C15H19N3 and a molecular weight of 241.34 g/mol. Its IUPAC name is 2-ethyl-5-isocyano-1-pentylbenzimidazole.

Molecular Properties

Compound Name2-ethyl-5-isocyano-1-pentylbenzimidazole
PubChem CID20814039
Molecular FormulaC15H19N3
Molecular Weight241.34 g/mol
Exact Mass241.16
IUPAC Name2-ethyl-5-isocyano-1-pentylbenzimidazole
SMILES[C-]#[N+]c1ccc2c(c1)nc(CC)n2CCCCC
InChIInChI=1S/C15H19N3/c1-4-6-7-10-18-14-9-8-12(16-3)11-13(14)17-15(18)5-2/h8-9,11H,4-7,10H2,1-2H3
InChIKeyCWMSBRKGQKJMAV-UHFFFAOYSA-N
XLogP4.34
TPSA22.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.34
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

(5-ethyl-1-heptylbenzimidazol-2-yl)methanamine
CID 82333503
N-ethyl-2-(5-ethyl-1-pentylbenzimidazol-2-yl)ethanamine
CID 82333656
2-(chloromethyl)-5-methyl-1-pentylbenzimidazole
CID 43660022
5-chloro-2-(chloromethyl)-1-octylbenzimidazole
CID 115569202
(1-hexyl-5-methylbenzimidazol-2-yl)methanol
CID 82333270
5-chloro-2-ethyl-1-propylbenzimidazole
CID 46310723
4-(5-amino-2-ethylbenzimidazol-1-yl)butanamide
CID 62508369
2-(5-methyl-1-pentylbenzimidazol-2-yl)ethanethiol
CID 82333345
6-[2-(acetyloxymethyl)-5-isocyanobenzimidazol-1-yl]hexyl 2,2-dimethylpropanoate
CID 20814081
N-ethyl-2-(5-fluoro-1-hexylbenzimidazol-2-yl)ethanamine
CID 82332232
3-(5-chloro-1-hexylbenzimidazol-2-yl)propan-1-amine
CID 82332507
5-isocyano-1-(3-methylbutyl)-2-(phenylmethoxymethyl)benzimidazole
CID 23551401

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-isocyano-1-pentylbenzimidazole?
The IUPAC name of 2-ethyl-5-isocyano-1-pentylbenzimidazole (CID 20814039) is 2-ethyl-5-isocyano-1-pentylbenzimidazole.
What is the SMILES notation for 2-ethyl-5-isocyano-1-pentylbenzimidazole?
The canonical SMILES for 2-ethyl-5-isocyano-1-pentylbenzimidazole is [C-]#[N+]c1ccc2c(c1)nc(CC)n2CCCCC.
What is the InChIKey of 2-ethyl-5-isocyano-1-pentylbenzimidazole?
The InChIKey is CWMSBRKGQKJMAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3/c1-4-6-7-10-18-14-9-8-12(16-3)11-13(14)17-15(18)5-2/h8-9,11H,4-7,10H2,1-2H3.
What are the key properties of 2-ethyl-5-isocyano-1-pentylbenzimidazole?
2-ethyl-5-isocyano-1-pentylbenzimidazole has a molecular weight of 241.34 g/mol, XLogP of 4.34, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-isocyano-1-pentylbenzimidazole is sourced from PubChem (CID 20814039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).