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

C17H17N3O3 — CID 10149663

IUPAC5-[2-(dimethylamino)ethylamino]-2-phenyl-1,3-benzoxazole-4,7-dione
SMILESCN(C)CCNC1=CC(=O)c2oc(-c3ccccc3)nc2C1=O
InChIInChI=1S/C17H17N3O3/c1-20(2)9-8-18-12-10-13(21)16-14(15(12)22)19-17(23-16)11-6-4-3-5-7-11/h3-7,10,18H,8-9H2,1-2H3
InChIKeyWIMDBDXRRSPPFQ-UHFFFAOYSA-N
MW311.34 g/mol
LogP1.76
Rot. Bonds5

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

5-[2-(dimethylamino)ethylamino]-2-phenyl-1,3-benzoxazole-4,7-dione (PubChem CID 10149663) has the molecular formula C17H17N3O3 and a molecular weight of 311.34 g/mol. Its IUPAC name is 5-[2-(dimethylamino)ethylamino]-2-phenyl-1,3-benzoxazole-4,7-dione.

Molecular Properties

Compound Name5-[2-(dimethylamino)ethylamino]-2-phenyl-1,3-benzoxazole-4,7-dione
PubChem CID10149663
Molecular FormulaC17H17N3O3
Molecular Weight311.34 g/mol
Exact Mass311.13
IUPAC Name5-[2-(dimethylamino)ethylamino]-2-phenyl-1,3-benzoxazole-4,7-dione
SMILESCN(C)CCNC1=CC(=O)c2oc(-c3ccccc3)nc2C1=O
InChIInChI=1S/C17H17N3O3/c1-20(2)9-8-18-12-10-13(21)16-14(15(12)22)19-17(23-16)11-6-4-3-5-7-11/h3-7,10,18H,8-9H2,1-2H3
InChIKeyWIMDBDXRRSPPFQ-UHFFFAOYSA-N
XLogP1.76
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 5-[2-(dimethylamino)ethylamino]-2-phenyl-1,3-benzoxazole-4,7-dione?
The IUPAC name of 5-[2-(dimethylamino)ethylamino]-2-phenyl-1,3-benzoxazole-4,7-dione (CID 10149663) is 5-[2-(dimethylamino)ethylamino]-2-phenyl-1,3-benzoxazole-4,7-dione.
What is the SMILES notation for 5-[2-(dimethylamino)ethylamino]-2-phenyl-1,3-benzoxazole-4,7-dione?
The canonical SMILES for 5-[2-(dimethylamino)ethylamino]-2-phenyl-1,3-benzoxazole-4,7-dione is CN(C)CCNC1=CC(=O)c2oc(-c3ccccc3)nc2C1=O.
What is the InChIKey of 5-[2-(dimethylamino)ethylamino]-2-phenyl-1,3-benzoxazole-4,7-dione?
The InChIKey is WIMDBDXRRSPPFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3/c1-20(2)9-8-18-12-10-13(21)16-14(15(12)22)19-17(23-16)11-6-4-3-5-7-11/h3-7,10,18H,8-9H2,1-2H3.
What are the key properties of 5-[2-(dimethylamino)ethylamino]-2-phenyl-1,3-benzoxazole-4,7-dione?
5-[2-(dimethylamino)ethylamino]-2-phenyl-1,3-benzoxazole-4,7-dione has a molecular weight of 311.34 g/mol, XLogP of 1.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(dimethylamino)ethylamino]-2-phenyl-1,3-benzoxazole-4,7-dione is sourced from PubChem (CID 10149663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).