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

C22H23N3O3 — CID 135416200

IUPAC8-(diethylaminomethyl)-7-hydroxy-3-(1-methylbenzimidazol-2-yl)chromen-2-one
SMILESCCN(CC)Cc1c(O)ccc2cc(-c3nc4ccccc4n3C)c(=O)oc12
InChIInChI=1S/C22H23N3O3/c1-4-25(5-2)13-16-19(26)11-10-14-12-15(22(27)28-20(14)16)21-23-17-8-6-7-9-18(17)24(21)3/h6-12,26H,4-5,13H2,1-3H3
InChIKeyBZAPTYGRFBHIIO-UHFFFAOYSA-N
MW377.44 g/mol
LogP3.89
Rot. Bonds5

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

8-(diethylaminomethyl)-7-hydroxy-3-(1-methylbenzimidazol-2-yl)chromen-2-one (PubChem CID 135416200) has the molecular formula C22H23N3O3 and a molecular weight of 377.44 g/mol. Its IUPAC name is 8-(diethylaminomethyl)-7-hydroxy-3-(1-methylbenzimidazol-2-yl)chromen-2-one.

Molecular Properties

Compound Name8-(diethylaminomethyl)-7-hydroxy-3-(1-methylbenzimidazol-2-yl)chromen-2-one
PubChem CID135416200
Molecular FormulaC22H23N3O3
Molecular Weight377.44 g/mol
Exact Mass377.17
IUPAC Name8-(diethylaminomethyl)-7-hydroxy-3-(1-methylbenzimidazol-2-yl)chromen-2-one
SMILESCCN(CC)Cc1c(O)ccc2cc(-c3nc4ccccc4n3C)c(=O)oc12
InChIInChI=1S/C22H23N3O3/c1-4-25(5-2)13-16-19(26)11-10-14-12-15(22(27)28-20(14)16)21-23-17-8-6-7-9-18(17)24(21)3/h6-12,26H,4-5,13H2,1-3H3
InChIKeyBZAPTYGRFBHIIO-UHFFFAOYSA-N
XLogP3.89
TPSA71.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-(diethylaminomethyl)-7-hydroxy-3-(1-methylbenzimidazol-2-yl)chromen-2-one?
The IUPAC name of 8-(diethylaminomethyl)-7-hydroxy-3-(1-methylbenzimidazol-2-yl)chromen-2-one (CID 135416200) is 8-(diethylaminomethyl)-7-hydroxy-3-(1-methylbenzimidazol-2-yl)chromen-2-one.
What is the SMILES notation for 8-(diethylaminomethyl)-7-hydroxy-3-(1-methylbenzimidazol-2-yl)chromen-2-one?
The canonical SMILES for 8-(diethylaminomethyl)-7-hydroxy-3-(1-methylbenzimidazol-2-yl)chromen-2-one is CCN(CC)Cc1c(O)ccc2cc(-c3nc4ccccc4n3C)c(=O)oc12.
What is the InChIKey of 8-(diethylaminomethyl)-7-hydroxy-3-(1-methylbenzimidazol-2-yl)chromen-2-one?
The InChIKey is BZAPTYGRFBHIIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3/c1-4-25(5-2)13-16-19(26)11-10-14-12-15(22(27)28-20(14)16)21-23-17-8-6-7-9-18(17)24(21)3/h6-12,26H,4-5,13H2,1-3H3.
What are the key properties of 8-(diethylaminomethyl)-7-hydroxy-3-(1-methylbenzimidazol-2-yl)chromen-2-one?
8-(diethylaminomethyl)-7-hydroxy-3-(1-methylbenzimidazol-2-yl)chromen-2-one has a molecular weight of 377.44 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(diethylaminomethyl)-7-hydroxy-3-(1-methylbenzimidazol-2-yl)chromen-2-one is sourced from PubChem (CID 135416200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).