3-[4-(dimethylamino)butyl]-6-fluoro-1H-benzimidazol-2-one

C13H18FN3O — CID 110491197

IUPAC3-[4-(dimethylamino)butyl]-6-fluoro-1H-benzimidazol-2-one
SMILESCN(C)CCCCn1c(=O)[nH]c2cc(F)ccc21
InChIInChI=1S/C13H18FN3O/c1-16(2)7-3-4-8-17-12-6-5-10(14)9-11(12)15-13(17)18/h5-6,9H,3-4,7-8H2,1-2H3,(H,15,18)
InChIKeyZYBQVTKZBAHJPJ-UHFFFAOYSA-N
MW251.30 g/mol
LogP1.81
Rot. Bonds5

About 3-[4-(dimethylamino)butyl]-6-fluoro-1H-benzimidazol-2-one

3-[4-(dimethylamino)butyl]-6-fluoro-1H-benzimidazol-2-one (PubChem CID 110491197) has the molecular formula C13H18FN3O and a molecular weight of 251.30 g/mol. Its IUPAC name is 3-[4-(dimethylamino)butyl]-6-fluoro-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[4-(dimethylamino)butyl]-6-fluoro-1H-benzimidazol-2-one
PubChem CID110491197
Molecular FormulaC13H18FN3O
Molecular Weight251.30 g/mol
Exact Mass251.14
IUPAC Name3-[4-(dimethylamino)butyl]-6-fluoro-1H-benzimidazol-2-one
SMILESCN(C)CCCCn1c(=O)[nH]c2cc(F)ccc21
InChIInChI=1S/C13H18FN3O/c1-16(2)7-3-4-8-17-12-6-5-10(14)9-11(12)15-13(17)18/h5-6,9H,3-4,7-8H2,1-2H3,(H,15,18)
InChIKeyZYBQVTKZBAHJPJ-UHFFFAOYSA-N
XLogP1.81
TPSA41.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.30
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-[(6,13-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenylidene)methyl]-3-[2-(dimethylamino)ethyl]-1H-benzimidazol-2-one
CID 11155028
N-[2-(5-fluoro-2-oxo-3H-benzimidazol-1-yl)ethyl]-3-methylbutanamide
CID 113092201
3-[2-(dimethylamino)ethyl]-6-nitro-1H-benzimidazol-2-one
CID 19811332
3-butyl-6-methyl-1H-benzimidazol-2-one
CID 139627859
N-[2-(5-fluoro-2-oxo-3H-benzimidazol-1-yl)ethyl]-3,4-dimethylbenzenesulfonamide
CID 113092280
3,4-difluoro-N-[2-(5-fluoro-2-oxo-3H-benzimidazol-1-yl)ethyl]benzamide
CID 113092250
4-[(5-fluoro-2-oxo-3H-benzimidazol-1-yl)methyl]piperidine-1-carboxylic acid
CID 172832405
4-[2-(dimethylsulfamoylamino)ethyl]-7-fluoro-2,3-dioxo-1H-quinoxaline
CID 113092163
7-fluoro-4-propyl-1H-quinoxaline-2,3-dione
CID 10680528
N-[2-(5-fluoro-2-oxo-3H-benzimidazol-1-yl)ethyl]-2-(4-methylphenoxy)acetamide
CID 113092247
6-fluoro-3-[(3-methoxyphenyl)methyl]-1H-benzimidazol-2-one
CID 117207476
3-chloro-N-[2-(5-fluoro-2-oxo-3H-benzimidazol-1-yl)ethyl]benzamide
CID 113092241

Frequently Asked Questions

What is the IUPAC name of 3-[4-(dimethylamino)butyl]-6-fluoro-1H-benzimidazol-2-one?
The IUPAC name of 3-[4-(dimethylamino)butyl]-6-fluoro-1H-benzimidazol-2-one (CID 110491197) is 3-[4-(dimethylamino)butyl]-6-fluoro-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[4-(dimethylamino)butyl]-6-fluoro-1H-benzimidazol-2-one?
The canonical SMILES for 3-[4-(dimethylamino)butyl]-6-fluoro-1H-benzimidazol-2-one is CN(C)CCCCn1c(=O)[nH]c2cc(F)ccc21.
What is the InChIKey of 3-[4-(dimethylamino)butyl]-6-fluoro-1H-benzimidazol-2-one?
The InChIKey is ZYBQVTKZBAHJPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3O/c1-16(2)7-3-4-8-17-12-6-5-10(14)9-11(12)15-13(17)18/h5-6,9H,3-4,7-8H2,1-2H3,(H,15,18).
What are the key properties of 3-[4-(dimethylamino)butyl]-6-fluoro-1H-benzimidazol-2-one?
3-[4-(dimethylamino)butyl]-6-fluoro-1H-benzimidazol-2-one has a molecular weight of 251.30 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(dimethylamino)butyl]-6-fluoro-1H-benzimidazol-2-one is sourced from PubChem (CID 110491197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).