8-(diethylaminomethyl)-6-ethyl-7-hydroxy-3-(1-methylbenzimidazol-2-yl)chromen-4-one

C24H27N3O3 — CID 1130511

IUPAC8-(diethylaminomethyl)-6-ethyl-7-hydroxy-3-(1-methylbenzimidazol-2-yl)chromen-4-one
SMILESCCc1cc2c(=O)c(-c3nc4ccccc4n3C)coc2c(CN(CC)CC)c1O
InChIInChI=1S/C24H27N3O3/c1-5-15-12-16-22(29)18(24-25-19-10-8-9-11-20(19)26(24)4)14-30-23(16)17(21(15)28)13-27(6-2)7-3/h8-12,14,28H,5-7,13H2,1-4H3
InChIKeyLKUBWJXUFRJYGN-UHFFFAOYSA-N
MW405.50 g/mol
LogP4.46
Rot. Bonds6

About 8-(diethylaminomethyl)-6-ethyl-7-hydroxy-3-(1-methylbenzimidazol-2-yl)chromen-4-one

8-(diethylaminomethyl)-6-ethyl-7-hydroxy-3-(1-methylbenzimidazol-2-yl)chromen-4-one (PubChem CID 1130511) has the molecular formula C24H27N3O3 and a molecular weight of 405.50 g/mol. Its IUPAC name is 8-(diethylaminomethyl)-6-ethyl-7-hydroxy-3-(1-methylbenzimidazol-2-yl)chromen-4-one.

Molecular Properties

Compound Name8-(diethylaminomethyl)-6-ethyl-7-hydroxy-3-(1-methylbenzimidazol-2-yl)chromen-4-one
PubChem CID1130511
Molecular FormulaC24H27N3O3
Molecular Weight405.50 g/mol
Exact Mass405.21
IUPAC Name8-(diethylaminomethyl)-6-ethyl-7-hydroxy-3-(1-methylbenzimidazol-2-yl)chromen-4-one
SMILESCCc1cc2c(=O)c(-c3nc4ccccc4n3C)coc2c(CN(CC)CC)c1O
InChIInChI=1S/C24H27N3O3/c1-5-15-12-16-22(29)18(24-25-19-10-8-9-11-20(19)26(24)4)14-30-23(16)17(21(15)28)13-27(6-2)7-3/h8-12,14,28H,5-7,13H2,1-4H3
InChIKeyLKUBWJXUFRJYGN-UHFFFAOYSA-N
XLogP4.46
TPSA71.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(diethylaminomethyl)-6-ethyl-7-hydroxy-3-(1-methylbenzimidazol-2-yl)chromen-4-one?
The IUPAC name of 8-(diethylaminomethyl)-6-ethyl-7-hydroxy-3-(1-methylbenzimidazol-2-yl)chromen-4-one (CID 1130511) is 8-(diethylaminomethyl)-6-ethyl-7-hydroxy-3-(1-methylbenzimidazol-2-yl)chromen-4-one.
What is the SMILES notation for 8-(diethylaminomethyl)-6-ethyl-7-hydroxy-3-(1-methylbenzimidazol-2-yl)chromen-4-one?
The canonical SMILES for 8-(diethylaminomethyl)-6-ethyl-7-hydroxy-3-(1-methylbenzimidazol-2-yl)chromen-4-one is CCc1cc2c(=O)c(-c3nc4ccccc4n3C)coc2c(CN(CC)CC)c1O.
What is the InChIKey of 8-(diethylaminomethyl)-6-ethyl-7-hydroxy-3-(1-methylbenzimidazol-2-yl)chromen-4-one?
The InChIKey is LKUBWJXUFRJYGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3/c1-5-15-12-16-22(29)18(24-25-19-10-8-9-11-20(19)26(24)4)14-30-23(16)17(21(15)28)13-27(6-2)7-3/h8-12,14,28H,5-7,13H2,1-4H3.
What are the key properties of 8-(diethylaminomethyl)-6-ethyl-7-hydroxy-3-(1-methylbenzimidazol-2-yl)chromen-4-one?
8-(diethylaminomethyl)-6-ethyl-7-hydroxy-3-(1-methylbenzimidazol-2-yl)chromen-4-one has a molecular weight of 405.50 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(diethylaminomethyl)-6-ethyl-7-hydroxy-3-(1-methylbenzimidazol-2-yl)chromen-4-one is sourced from PubChem (CID 1130511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).