3-(benzimidazol-1-yl)-6-(diethylamino)chromen-2-one

C20H19N3O2 — CID 101369453

IUPAC3-(benzimidazol-1-yl)-6-(diethylamino)chromen-2-one
SMILESCCN(CC)c1ccc2oc(=O)c(-n3cnc4ccccc43)cc2c1
InChIInChI=1S/C20H19N3O2/c1-3-22(4-2)15-9-10-19-14(11-15)12-18(20(24)25-19)23-13-21-16-7-5-6-8-17(16)23/h5-13H,3-4H2,1-2H3
InChIKeyBQVVUAOYNMLYCY-UHFFFAOYSA-N
MW333.39 g/mol
LogP3.98
Rot. Bonds4

About 3-(benzimidazol-1-yl)-6-(diethylamino)chromen-2-one

3-(benzimidazol-1-yl)-6-(diethylamino)chromen-2-one (PubChem CID 101369453) has the molecular formula C20H19N3O2 and a molecular weight of 333.39 g/mol. Its IUPAC name is 3-(benzimidazol-1-yl)-6-(diethylamino)chromen-2-one.

Molecular Properties

Compound Name3-(benzimidazol-1-yl)-6-(diethylamino)chromen-2-one
PubChem CID101369453
Molecular FormulaC20H19N3O2
Molecular Weight333.39 g/mol
Exact Mass333.15
IUPAC Name3-(benzimidazol-1-yl)-6-(diethylamino)chromen-2-one
SMILESCCN(CC)c1ccc2oc(=O)c(-n3cnc4ccccc43)cc2c1
InChIInChI=1S/C20H19N3O2/c1-3-22(4-2)15-9-10-19-14(11-15)12-18(20(24)25-19)23-13-21-16-7-5-6-8-17(16)23/h5-13H,3-4H2,1-2H3
InChIKeyBQVVUAOYNMLYCY-UHFFFAOYSA-N
XLogP3.98
TPSA51.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-(benzimidazol-1-yl)-6-(diethylamino)chromen-2-one?
The IUPAC name of 3-(benzimidazol-1-yl)-6-(diethylamino)chromen-2-one (CID 101369453) is 3-(benzimidazol-1-yl)-6-(diethylamino)chromen-2-one.
What is the SMILES notation for 3-(benzimidazol-1-yl)-6-(diethylamino)chromen-2-one?
The canonical SMILES for 3-(benzimidazol-1-yl)-6-(diethylamino)chromen-2-one is CCN(CC)c1ccc2oc(=O)c(-n3cnc4ccccc43)cc2c1.
What is the InChIKey of 3-(benzimidazol-1-yl)-6-(diethylamino)chromen-2-one?
The InChIKey is BQVVUAOYNMLYCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O2/c1-3-22(4-2)15-9-10-19-14(11-15)12-18(20(24)25-19)23-13-21-16-7-5-6-8-17(16)23/h5-13H,3-4H2,1-2H3.
What are the key properties of 3-(benzimidazol-1-yl)-6-(diethylamino)chromen-2-one?
3-(benzimidazol-1-yl)-6-(diethylamino)chromen-2-one has a molecular weight of 333.39 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzimidazol-1-yl)-6-(diethylamino)chromen-2-one is sourced from PubChem (CID 101369453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).