6-[2-(dimethylamino)ethylamino]-2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazole-4,7-dione

C20H23N3O6 — CID 69221684

IUPAC6-[2-(dimethylamino)ethylamino]-2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazole-4,7-dione
SMILESCOc1cc(-c2nc3c(o2)C(=O)C(NCCN(C)C)=CC3=O)cc(OC)c1OC
InChIInChI=1S/C20H23N3O6/c1-23(2)7-6-21-12-10-13(24)16-19(17(12)25)29-20(22-16)11-8-14(26-3)18(28-5)15(9-11)27-4/h8-10,21H,6-7H2,1-5H3
InChIKeyULBHEDHPLUXSDQ-UHFFFAOYSA-N
MW401.42 g/mol
LogP1.78
Rot. Bonds8

About 6-[2-(dimethylamino)ethylamino]-2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazole-4,7-dione

6-[2-(dimethylamino)ethylamino]-2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazole-4,7-dione (PubChem CID 69221684) has the molecular formula C20H23N3O6 and a molecular weight of 401.42 g/mol. Its IUPAC name is 6-[2-(dimethylamino)ethylamino]-2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazole-4,7-dione.

Molecular Properties

Compound Name6-[2-(dimethylamino)ethylamino]-2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazole-4,7-dione
PubChem CID69221684
Molecular FormulaC20H23N3O6
Molecular Weight401.42 g/mol
Exact Mass401.16
IUPAC Name6-[2-(dimethylamino)ethylamino]-2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazole-4,7-dione
SMILESCOc1cc(-c2nc3c(o2)C(=O)C(NCCN(C)C)=CC3=O)cc(OC)c1OC
InChIInChI=1S/C20H23N3O6/c1-23(2)7-6-21-12-10-13(24)16-19(17(12)25)29-20(22-16)11-8-14(26-3)18(28-5)15(9-11)27-4/h8-10,21H,6-7H2,1-5H3
InChIKeyULBHEDHPLUXSDQ-UHFFFAOYSA-N
XLogP1.78
TPSA103.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(dimethylamino)ethylamino]-2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazole-4,7-dione?
The IUPAC name of 6-[2-(dimethylamino)ethylamino]-2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazole-4,7-dione (CID 69221684) is 6-[2-(dimethylamino)ethylamino]-2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazole-4,7-dione.
What is the SMILES notation for 6-[2-(dimethylamino)ethylamino]-2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazole-4,7-dione?
The canonical SMILES for 6-[2-(dimethylamino)ethylamino]-2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazole-4,7-dione is COc1cc(-c2nc3c(o2)C(=O)C(NCCN(C)C)=CC3=O)cc(OC)c1OC.
What is the InChIKey of 6-[2-(dimethylamino)ethylamino]-2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazole-4,7-dione?
The InChIKey is ULBHEDHPLUXSDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O6/c1-23(2)7-6-21-12-10-13(24)16-19(17(12)25)29-20(22-16)11-8-14(26-3)18(28-5)15(9-11)27-4/h8-10,21H,6-7H2,1-5H3.
What are the key properties of 6-[2-(dimethylamino)ethylamino]-2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazole-4,7-dione?
6-[2-(dimethylamino)ethylamino]-2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazole-4,7-dione has a molecular weight of 401.42 g/mol, XLogP of 1.78, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(dimethylamino)ethylamino]-2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazole-4,7-dione is sourced from PubChem (CID 69221684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).