methyl N-(6-butyl-1H-benzimidazol-2-yl)carbamate

C13H17N3O2 — CID 26596

IUPACmethyl N-(6-butyl-1H-benzimidazol-2-yl)carbamate
SMILESCCCCc1ccc2nc(NC(=O)OC)[nH]c2c1
InChIInChI=1S/C13H17N3O2/c1-3-4-5-9-6-7-10-11(8-9)15-12(14-10)16-13(17)18-2/h6-8H,3-5H2,1-2H3,(H2,14,15,16,17)
InChIKeyYRWLZFXJFBZBEY-UHFFFAOYSA-N
MW247.30 g/mol
LogP3.08
Rot. Bonds4

About methyl N-(6-butyl-1H-benzimidazol-2-yl)carbamate

methyl N-(6-butyl-1H-benzimidazol-2-yl)carbamate (PubChem CID 26596) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is methyl N-(6-butyl-1H-benzimidazol-2-yl)carbamate.

Molecular Properties

Compound Namemethyl N-(6-butyl-1H-benzimidazol-2-yl)carbamate
PubChem CID26596
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Namemethyl N-(6-butyl-1H-benzimidazol-2-yl)carbamate
SMILESCCCCc1ccc2nc(NC(=O)OC)[nH]c2c1
InChIInChI=1S/C13H17N3O2/c1-3-4-5-9-6-7-10-11(8-9)15-12(14-10)16-13(17)18-2/h6-8H,3-5H2,1-2H3,(H2,14,15,16,17)
InChIKeyYRWLZFXJFBZBEY-UHFFFAOYSA-N
XLogP3.08
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl N-(6-butyl-1H-benzimidazol-2-yl)carbamate?
The IUPAC name of methyl N-(6-butyl-1H-benzimidazol-2-yl)carbamate (CID 26596) is methyl N-(6-butyl-1H-benzimidazol-2-yl)carbamate.
What is the SMILES notation for methyl N-(6-butyl-1H-benzimidazol-2-yl)carbamate?
The canonical SMILES for methyl N-(6-butyl-1H-benzimidazol-2-yl)carbamate is CCCCc1ccc2nc(NC(=O)OC)[nH]c2c1.
What is the InChIKey of methyl N-(6-butyl-1H-benzimidazol-2-yl)carbamate?
The InChIKey is YRWLZFXJFBZBEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-3-4-5-9-6-7-10-11(8-9)15-12(14-10)16-13(17)18-2/h6-8H,3-5H2,1-2H3,(H2,14,15,16,17).
What are the key properties of methyl N-(6-butyl-1H-benzimidazol-2-yl)carbamate?
methyl N-(6-butyl-1H-benzimidazol-2-yl)carbamate has a molecular weight of 247.30 g/mol, XLogP of 3.08, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(6-butyl-1H-benzimidazol-2-yl)carbamate is sourced from PubChem (CID 26596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).