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

C25H29N3O3 — CID 1286959

IUPAC8-(diethylaminomethyl)-6-ethyl-7-hydroxy-2-methyl-3-(1-methylbenzimidazol-2-yl)chromen-4-one
SMILESCCc1cc2c(=O)c(-c3nc4ccccc4n3C)c(C)oc2c(CN(CC)CC)c1O
InChIInChI=1S/C25H29N3O3/c1-6-16-13-17-23(30)21(25-26-19-11-9-10-12-20(19)27(25)5)15(4)31-24(17)18(22(16)29)14-28(7-2)8-3/h9-13,29H,6-8,14H2,1-5H3
InChIKeyOOOGEFSNZZKCGR-UHFFFAOYSA-N
MW419.53 g/mol
LogP4.76
Rot. Bonds6

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

8-(diethylaminomethyl)-6-ethyl-7-hydroxy-2-methyl-3-(1-methylbenzimidazol-2-yl)chromen-4-one (PubChem CID 1286959) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is 8-(diethylaminomethyl)-6-ethyl-7-hydroxy-2-methyl-3-(1-methylbenzimidazol-2-yl)chromen-4-one.

Molecular Properties

Compound Name8-(diethylaminomethyl)-6-ethyl-7-hydroxy-2-methyl-3-(1-methylbenzimidazol-2-yl)chromen-4-one
PubChem CID1286959
Molecular FormulaC25H29N3O3
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC Name8-(diethylaminomethyl)-6-ethyl-7-hydroxy-2-methyl-3-(1-methylbenzimidazol-2-yl)chromen-4-one
SMILESCCc1cc2c(=O)c(-c3nc4ccccc4n3C)c(C)oc2c(CN(CC)CC)c1O
InChIInChI=1S/C25H29N3O3/c1-6-16-13-17-23(30)21(25-26-19-11-9-10-12-20(19)27(25)5)15(4)31-24(17)18(22(16)29)14-28(7-2)8-3/h9-13,29H,6-8,14H2,1-5H3
InChIKeyOOOGEFSNZZKCGR-UHFFFAOYSA-N
XLogP4.76
TPSA71.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 54.76
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-2-methyl-3-(1-methylbenzimidazol-2-yl)chromen-4-one?
The IUPAC name of 8-(diethylaminomethyl)-6-ethyl-7-hydroxy-2-methyl-3-(1-methylbenzimidazol-2-yl)chromen-4-one (CID 1286959) is 8-(diethylaminomethyl)-6-ethyl-7-hydroxy-2-methyl-3-(1-methylbenzimidazol-2-yl)chromen-4-one.
What is the SMILES notation for 8-(diethylaminomethyl)-6-ethyl-7-hydroxy-2-methyl-3-(1-methylbenzimidazol-2-yl)chromen-4-one?
The canonical SMILES for 8-(diethylaminomethyl)-6-ethyl-7-hydroxy-2-methyl-3-(1-methylbenzimidazol-2-yl)chromen-4-one is CCc1cc2c(=O)c(-c3nc4ccccc4n3C)c(C)oc2c(CN(CC)CC)c1O.
What is the InChIKey of 8-(diethylaminomethyl)-6-ethyl-7-hydroxy-2-methyl-3-(1-methylbenzimidazol-2-yl)chromen-4-one?
The InChIKey is OOOGEFSNZZKCGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3/c1-6-16-13-17-23(30)21(25-26-19-11-9-10-12-20(19)27(25)5)15(4)31-24(17)18(22(16)29)14-28(7-2)8-3/h9-13,29H,6-8,14H2,1-5H3.
What are the key properties of 8-(diethylaminomethyl)-6-ethyl-7-hydroxy-2-methyl-3-(1-methylbenzimidazol-2-yl)chromen-4-one?
8-(diethylaminomethyl)-6-ethyl-7-hydroxy-2-methyl-3-(1-methylbenzimidazol-2-yl)chromen-4-one has a molecular weight of 419.53 g/mol, XLogP of 4.76, 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-2-methyl-3-(1-methylbenzimidazol-2-yl)chromen-4-one is sourced from PubChem (CID 1286959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).