8-[(dimethylamino)methyl]-7-hydroxy-3-(1-methylbenzimidazol-2-yl)chromen-2-one

C20H19N3O3 — CID 135464462

IUPAC8-[(dimethylamino)methyl]-7-hydroxy-3-(1-methylbenzimidazol-2-yl)chromen-2-one
SMILESCN(C)Cc1c(O)ccc2cc(-c3nc4ccccc4n3C)c(=O)oc12
InChIInChI=1S/C20H19N3O3/c1-22(2)11-14-17(24)9-8-12-10-13(20(25)26-18(12)14)19-21-15-6-4-5-7-16(15)23(19)3/h4-10,24H,11H2,1-3H3
InChIKeyMCDSSBSCEDDJFF-UHFFFAOYSA-N
MW349.39 g/mol
LogP3.11
Rot. Bonds3

About 8-[(dimethylamino)methyl]-7-hydroxy-3-(1-methylbenzimidazol-2-yl)chromen-2-one

8-[(dimethylamino)methyl]-7-hydroxy-3-(1-methylbenzimidazol-2-yl)chromen-2-one (PubChem CID 135464462) has the molecular formula C20H19N3O3 and a molecular weight of 349.39 g/mol. Its IUPAC name is 8-[(dimethylamino)methyl]-7-hydroxy-3-(1-methylbenzimidazol-2-yl)chromen-2-one.

Molecular Properties

Compound Name8-[(dimethylamino)methyl]-7-hydroxy-3-(1-methylbenzimidazol-2-yl)chromen-2-one
PubChem CID135464462
Molecular FormulaC20H19N3O3
Molecular Weight349.39 g/mol
Exact Mass349.14
IUPAC Name8-[(dimethylamino)methyl]-7-hydroxy-3-(1-methylbenzimidazol-2-yl)chromen-2-one
SMILESCN(C)Cc1c(O)ccc2cc(-c3nc4ccccc4n3C)c(=O)oc12
InChIInChI=1S/C20H19N3O3/c1-22(2)11-14-17(24)9-8-12-10-13(20(25)26-18(12)14)19-21-15-6-4-5-7-16(15)23(19)3/h4-10,24H,11H2,1-3H3
InChIKeyMCDSSBSCEDDJFF-UHFFFAOYSA-N
XLogP3.11
TPSA71.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 53.11
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-[(dimethylamino)methyl]-7-hydroxy-3-(1-methylbenzimidazol-2-yl)chromen-2-one?
The IUPAC name of 8-[(dimethylamino)methyl]-7-hydroxy-3-(1-methylbenzimidazol-2-yl)chromen-2-one (CID 135464462) is 8-[(dimethylamino)methyl]-7-hydroxy-3-(1-methylbenzimidazol-2-yl)chromen-2-one.
What is the SMILES notation for 8-[(dimethylamino)methyl]-7-hydroxy-3-(1-methylbenzimidazol-2-yl)chromen-2-one?
The canonical SMILES for 8-[(dimethylamino)methyl]-7-hydroxy-3-(1-methylbenzimidazol-2-yl)chromen-2-one is CN(C)Cc1c(O)ccc2cc(-c3nc4ccccc4n3C)c(=O)oc12.
What is the InChIKey of 8-[(dimethylamino)methyl]-7-hydroxy-3-(1-methylbenzimidazol-2-yl)chromen-2-one?
The InChIKey is MCDSSBSCEDDJFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3/c1-22(2)11-14-17(24)9-8-12-10-13(20(25)26-18(12)14)19-21-15-6-4-5-7-16(15)23(19)3/h4-10,24H,11H2,1-3H3.
What are the key properties of 8-[(dimethylamino)methyl]-7-hydroxy-3-(1-methylbenzimidazol-2-yl)chromen-2-one?
8-[(dimethylamino)methyl]-7-hydroxy-3-(1-methylbenzimidazol-2-yl)chromen-2-one has a molecular weight of 349.39 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(dimethylamino)methyl]-7-hydroxy-3-(1-methylbenzimidazol-2-yl)chromen-2-one is sourced from PubChem (CID 135464462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).