N-[2-(5-fluoro-2-oxo-3H-benzimidazol-1-yl)ethyl]-3-methylbutanamide

C14H18FN3O2 — CID 113092201

IUPACN-[2-(5-fluoro-2-oxo-3H-benzimidazol-1-yl)ethyl]-3-methylbutanamide
SMILESCC(C)CC(=O)NCCn1c(=O)[nH]c2cc(F)ccc21
InChIInChI=1S/C14H18FN3O2/c1-9(2)7-13(19)16-5-6-18-12-4-3-10(15)8-11(12)17-14(18)20/h3-4,8-9H,5-7H2,1-2H3,(H,16,19)(H,17,20)
InChIKeyHOLOKKUXUVZGAB-UHFFFAOYSA-N
MW279.31 g/mol
LogP1.63
Rot. Bonds5

About N-[2-(5-fluoro-2-oxo-3H-benzimidazol-1-yl)ethyl]-3-methylbutanamide

N-[2-(5-fluoro-2-oxo-3H-benzimidazol-1-yl)ethyl]-3-methylbutanamide (PubChem CID 113092201) has the molecular formula C14H18FN3O2 and a molecular weight of 279.31 g/mol. Its IUPAC name is N-[2-(5-fluoro-2-oxo-3H-benzimidazol-1-yl)ethyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[2-(5-fluoro-2-oxo-3H-benzimidazol-1-yl)ethyl]-3-methylbutanamide
PubChem CID113092201
Molecular FormulaC14H18FN3O2
Molecular Weight279.31 g/mol
Exact Mass279.14
IUPAC NameN-[2-(5-fluoro-2-oxo-3H-benzimidazol-1-yl)ethyl]-3-methylbutanamide
SMILESCC(C)CC(=O)NCCn1c(=O)[nH]c2cc(F)ccc21
InChIInChI=1S/C14H18FN3O2/c1-9(2)7-13(19)16-5-6-18-12-4-3-10(15)8-11(12)17-14(18)20/h3-4,8-9H,5-7H2,1-2H3,(H,16,19)(H,17,20)
InChIKeyHOLOKKUXUVZGAB-UHFFFAOYSA-N
XLogP1.63
TPSA66.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-(5-fluoro-2-oxo-3H-benzimidazol-1-yl)ethyl]-3-methylbutanamide?
The IUPAC name of N-[2-(5-fluoro-2-oxo-3H-benzimidazol-1-yl)ethyl]-3-methylbutanamide (CID 113092201) is N-[2-(5-fluoro-2-oxo-3H-benzimidazol-1-yl)ethyl]-3-methylbutanamide.
What is the SMILES notation for N-[2-(5-fluoro-2-oxo-3H-benzimidazol-1-yl)ethyl]-3-methylbutanamide?
The canonical SMILES for N-[2-(5-fluoro-2-oxo-3H-benzimidazol-1-yl)ethyl]-3-methylbutanamide is CC(C)CC(=O)NCCn1c(=O)[nH]c2cc(F)ccc21.
What is the InChIKey of N-[2-(5-fluoro-2-oxo-3H-benzimidazol-1-yl)ethyl]-3-methylbutanamide?
The InChIKey is HOLOKKUXUVZGAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3O2/c1-9(2)7-13(19)16-5-6-18-12-4-3-10(15)8-11(12)17-14(18)20/h3-4,8-9H,5-7H2,1-2H3,(H,16,19)(H,17,20).
What are the key properties of N-[2-(5-fluoro-2-oxo-3H-benzimidazol-1-yl)ethyl]-3-methylbutanamide?
N-[2-(5-fluoro-2-oxo-3H-benzimidazol-1-yl)ethyl]-3-methylbutanamide has a molecular weight of 279.31 g/mol, XLogP of 1.63, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-fluoro-2-oxo-3H-benzimidazol-1-yl)ethyl]-3-methylbutanamide is sourced from PubChem (CID 113092201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).