3-(2-amino-5,6,7,8-tetrahydrobenzo[f]benzimidazol-3-yl)butan-2-one

C15H19N3O — CID 82359245

IUPAC3-(2-amino-5,6,7,8-tetrahydrobenzo[f]benzimidazol-3-yl)butan-2-one
SMILESCC(=O)C(C)n1c(N)nc2cc3c(cc21)CCCC3
InChIInChI=1S/C15H19N3O/c1-9(10(2)19)18-14-8-12-6-4-3-5-11(12)7-13(14)17-15(18)16/h7-9H,3-6H2,1-2H3,(H2,16,17)
InChIKeyNIWFDCWXWFVEJE-UHFFFAOYSA-N
MW257.34 g/mol
LogP2.65
Rot. Bonds2

About 3-(2-amino-5,6,7,8-tetrahydrobenzo[f]benzimidazol-3-yl)butan-2-one

3-(2-amino-5,6,7,8-tetrahydrobenzo[f]benzimidazol-3-yl)butan-2-one (PubChem CID 82359245) has the molecular formula C15H19N3O and a molecular weight of 257.34 g/mol. Its IUPAC name is 3-(2-amino-5,6,7,8-tetrahydrobenzo[f]benzimidazol-3-yl)butan-2-one.

Molecular Properties

Compound Name3-(2-amino-5,6,7,8-tetrahydrobenzo[f]benzimidazol-3-yl)butan-2-one
PubChem CID82359245
Molecular FormulaC15H19N3O
Molecular Weight257.34 g/mol
Exact Mass257.15
IUPAC Name3-(2-amino-5,6,7,8-tetrahydrobenzo[f]benzimidazol-3-yl)butan-2-one
SMILESCC(=O)C(C)n1c(N)nc2cc3c(cc21)CCCC3
InChIInChI=1S/C15H19N3O/c1-9(10(2)19)18-14-8-12-6-4-3-5-11(12)7-13(14)17-15(18)16/h7-9H,3-6H2,1-2H3,(H2,16,17)
InChIKeyNIWFDCWXWFVEJE-UHFFFAOYSA-N
XLogP2.65
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.34
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-5,6,7,8-tetrahydrobenzo[f]benzimidazol-3-yl)butan-2-one?
The IUPAC name of 3-(2-amino-5,6,7,8-tetrahydrobenzo[f]benzimidazol-3-yl)butan-2-one (CID 82359245) is 3-(2-amino-5,6,7,8-tetrahydrobenzo[f]benzimidazol-3-yl)butan-2-one.
What is the SMILES notation for 3-(2-amino-5,6,7,8-tetrahydrobenzo[f]benzimidazol-3-yl)butan-2-one?
The canonical SMILES for 3-(2-amino-5,6,7,8-tetrahydrobenzo[f]benzimidazol-3-yl)butan-2-one is CC(=O)C(C)n1c(N)nc2cc3c(cc21)CCCC3.
What is the InChIKey of 3-(2-amino-5,6,7,8-tetrahydrobenzo[f]benzimidazol-3-yl)butan-2-one?
The InChIKey is NIWFDCWXWFVEJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O/c1-9(10(2)19)18-14-8-12-6-4-3-5-11(12)7-13(14)17-15(18)16/h7-9H,3-6H2,1-2H3,(H2,16,17).
What are the key properties of 3-(2-amino-5,6,7,8-tetrahydrobenzo[f]benzimidazol-3-yl)butan-2-one?
3-(2-amino-5,6,7,8-tetrahydrobenzo[f]benzimidazol-3-yl)butan-2-one has a molecular weight of 257.34 g/mol, XLogP of 2.65, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-5,6,7,8-tetrahydrobenzo[f]benzimidazol-3-yl)butan-2-one is sourced from PubChem (CID 82359245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).