3-[4-[ethyl(methyl)amino]butan-2-yl]-1H-benzimidazol-2-one

C14H21N3O — CID 70938204

IUPAC3-[4-[ethyl(methyl)amino]butan-2-yl]-1H-benzimidazol-2-one
SMILESCCN(C)CCC(C)n1c(=O)[nH]c2ccccc21
InChIInChI=1S/C14H21N3O/c1-4-16(3)10-9-11(2)17-13-8-6-5-7-12(13)15-14(17)18/h5-8,11H,4,9-10H2,1-3H3,(H,15,18)
InChIKeyDINJTKILZPRVQA-UHFFFAOYSA-N
MW247.34 g/mol
LogP2.23
Rot. Bonds5

About 3-[4-[ethyl(methyl)amino]butan-2-yl]-1H-benzimidazol-2-one

3-[4-[ethyl(methyl)amino]butan-2-yl]-1H-benzimidazol-2-one (PubChem CID 70938204) has the molecular formula C14H21N3O and a molecular weight of 247.34 g/mol. Its IUPAC name is 3-[4-[ethyl(methyl)amino]butan-2-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[4-[ethyl(methyl)amino]butan-2-yl]-1H-benzimidazol-2-one
PubChem CID70938204
Molecular FormulaC14H21N3O
Molecular Weight247.34 g/mol
Exact Mass247.17
IUPAC Name3-[4-[ethyl(methyl)amino]butan-2-yl]-1H-benzimidazol-2-one
SMILESCCN(C)CCC(C)n1c(=O)[nH]c2ccccc21
InChIInChI=1S/C14H21N3O/c1-4-16(3)10-9-11(2)17-13-8-6-5-7-12(13)15-14(17)18/h5-8,11H,4,9-10H2,1-3H3,(H,15,18)
InChIKeyDINJTKILZPRVQA-UHFFFAOYSA-N
XLogP2.23
TPSA41.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[ethyl(methyl)amino]butan-2-yl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[4-[ethyl(methyl)amino]butan-2-yl]-1H-benzimidazol-2-one (CID 70938204) is 3-[4-[ethyl(methyl)amino]butan-2-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[4-[ethyl(methyl)amino]butan-2-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[4-[ethyl(methyl)amino]butan-2-yl]-1H-benzimidazol-2-one is CCN(C)CCC(C)n1c(=O)[nH]c2ccccc21.
What is the InChIKey of 3-[4-[ethyl(methyl)amino]butan-2-yl]-1H-benzimidazol-2-one?
The InChIKey is DINJTKILZPRVQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O/c1-4-16(3)10-9-11(2)17-13-8-6-5-7-12(13)15-14(17)18/h5-8,11H,4,9-10H2,1-3H3,(H,15,18).
What are the key properties of 3-[4-[ethyl(methyl)amino]butan-2-yl]-1H-benzimidazol-2-one?
3-[4-[ethyl(methyl)amino]butan-2-yl]-1H-benzimidazol-2-one has a molecular weight of 247.34 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[ethyl(methyl)amino]butan-2-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 70938204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).