3-(1,3-benzoxazol-2-yl)-7-[2-(dimethylamino)ethyl-methylamino]chromen-2-one

C21H21N3O3 — CID 71622685

IUPAC3-(1,3-benzoxazol-2-yl)-7-[2-(dimethylamino)ethyl-methylamino]chromen-2-one
SMILESCN(C)CCN(C)c1ccc2cc(-c3nc4ccccc4o3)c(=O)oc2c1
InChIInChI=1S/C21H21N3O3/c1-23(2)10-11-24(3)15-9-8-14-12-16(21(25)27-19(14)13-15)20-22-17-6-4-5-7-18(17)26-20/h4-9,12-13H,10-11H2,1-3H3
InChIKeyLUNJVRYOYXREQE-UHFFFAOYSA-N
MW363.42 g/mol
LogP3.60
Rot. Bonds5

About 3-(1,3-benzoxazol-2-yl)-7-[2-(dimethylamino)ethyl-methylamino]chromen-2-one

3-(1,3-benzoxazol-2-yl)-7-[2-(dimethylamino)ethyl-methylamino]chromen-2-one (PubChem CID 71622685) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is 3-(1,3-benzoxazol-2-yl)-7-[2-(dimethylamino)ethyl-methylamino]chromen-2-one.

Molecular Properties

Compound Name3-(1,3-benzoxazol-2-yl)-7-[2-(dimethylamino)ethyl-methylamino]chromen-2-one
PubChem CID71622685
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Name3-(1,3-benzoxazol-2-yl)-7-[2-(dimethylamino)ethyl-methylamino]chromen-2-one
SMILESCN(C)CCN(C)c1ccc2cc(-c3nc4ccccc4o3)c(=O)oc2c1
InChIInChI=1S/C21H21N3O3/c1-23(2)10-11-24(3)15-9-8-14-12-16(21(25)27-19(14)13-15)20-22-17-6-4-5-7-18(17)26-20/h4-9,12-13H,10-11H2,1-3H3
InChIKeyLUNJVRYOYXREQE-UHFFFAOYSA-N
XLogP3.60
TPSA62.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[3-(1,3-benzoxazol-2-yl)-2-oxochromen-7-yl]-(2-prop-2-enoyloxyethyl)amino]ethyl prop-2-enoate
CID 171502624
4-[methyl-[2-oxo-3-[6-(sulfinoamino)-1,3-benzoxazol-2-yl]chromen-7-yl]amino]butanoic acid
CID 157342204
3-(5-methyl-1,3-benzoxazol-2-yl)chromen-2-one
CID 132599596
3-(1,3-benzothiazol-2-yl)-7-[ethyl(methyl)amino]chromen-2-one;3-[[3-(1,3-benzoxazol-2-yl)-2-oxochromen-7-yl]-methylamino]propane-1-sulfonic acid;tris(carbon dioxide);7-[ethyl(methyl)amino]-3-(1-phenylbenzimidazol-2-yl)chromen-2-one
CID 158921698
7-(dimethylamino)-3-phenylchromen-2-one
CID 10611726
7-(dimethylamino)-3-(1-methylbenzimidazol-2-yl)chromen-2-one
CID 87679527
4-[3-(1,3-benzoxazol-2-yl)-2-oxochromen-7-yl]oxypiperidine-1-carboxylic acid
CID 118037871
7-(dimethylamino)-3-pyrimidin-2-ylchromen-2-one
CID 58667740
2-[7-[bis(3-sulfopropyl)amino]-2-oxochromen-3-yl]-1,3-benzoxazole-5-carboxylic acid
CID 170417572
3-[[3-[5-(2,2-dimethylpropanoyl)-1,3-benzoxazol-2-yl]-2-oxochromen-7-yl]-(3-sulfopropyl)amino]propane-1-sulfonic acid
CID 176797566
7-[2-hydroxyethyl(methyl)amino]chromen-2-one
CID 87789363
7-(diethylamino)-3-quinazolin-4-ylchromen-2-one
CID 169224187

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzoxazol-2-yl)-7-[2-(dimethylamino)ethyl-methylamino]chromen-2-one?
The IUPAC name of 3-(1,3-benzoxazol-2-yl)-7-[2-(dimethylamino)ethyl-methylamino]chromen-2-one (CID 71622685) is 3-(1,3-benzoxazol-2-yl)-7-[2-(dimethylamino)ethyl-methylamino]chromen-2-one.
What is the SMILES notation for 3-(1,3-benzoxazol-2-yl)-7-[2-(dimethylamino)ethyl-methylamino]chromen-2-one?
The canonical SMILES for 3-(1,3-benzoxazol-2-yl)-7-[2-(dimethylamino)ethyl-methylamino]chromen-2-one is CN(C)CCN(C)c1ccc2cc(-c3nc4ccccc4o3)c(=O)oc2c1.
What is the InChIKey of 3-(1,3-benzoxazol-2-yl)-7-[2-(dimethylamino)ethyl-methylamino]chromen-2-one?
The InChIKey is LUNJVRYOYXREQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3/c1-23(2)10-11-24(3)15-9-8-14-12-16(21(25)27-19(14)13-15)20-22-17-6-4-5-7-18(17)26-20/h4-9,12-13H,10-11H2,1-3H3.
What are the key properties of 3-(1,3-benzoxazol-2-yl)-7-[2-(dimethylamino)ethyl-methylamino]chromen-2-one?
3-(1,3-benzoxazol-2-yl)-7-[2-(dimethylamino)ethyl-methylamino]chromen-2-one has a molecular weight of 363.42 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzoxazol-2-yl)-7-[2-(dimethylamino)ethyl-methylamino]chromen-2-one is sourced from PubChem (CID 71622685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).