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

C21H26N4O3 — CID 91417969

IUPAC2-[4-(diethylamino)phenyl]-5-[2-(dimethylamino)ethylimino]-1,3-benzoxazole-4,7-dione
SMILESCCN(CC)c1ccc(-c2nc3c(o2)C(=O)C/C(=N\CCN(C)C)C3=O)cc1
InChIInChI=1S/C21H26N4O3/c1-5-25(6-2)15-9-7-14(8-10-15)21-23-18-19(27)16(22-11-12-24(3)4)13-17(26)20(18)28-21/h7-10H,5-6,11-13H2,1-4H3/b22-16+
InChIKeyQMRQTYMVMWFQJU-CJLVFECKSA-N
MW382.46 g/mol
LogP2.96
Rot. Bonds7

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

2-[4-(diethylamino)phenyl]-5-[2-(dimethylamino)ethylimino]-1,3-benzoxazole-4,7-dione (PubChem CID 91417969) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is 2-[4-(diethylamino)phenyl]-5-[2-(dimethylamino)ethylimino]-1,3-benzoxazole-4,7-dione.

Molecular Properties

Compound Name2-[4-(diethylamino)phenyl]-5-[2-(dimethylamino)ethylimino]-1,3-benzoxazole-4,7-dione
PubChem CID91417969
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC Name2-[4-(diethylamino)phenyl]-5-[2-(dimethylamino)ethylimino]-1,3-benzoxazole-4,7-dione
SMILESCCN(CC)c1ccc(-c2nc3c(o2)C(=O)C/C(=N\CCN(C)C)C3=O)cc1
InChIInChI=1S/C21H26N4O3/c1-5-25(6-2)15-9-7-14(8-10-15)21-23-18-19(27)16(22-11-12-24(3)4)13-17(26)20(18)28-21/h7-10H,5-6,11-13H2,1-4H3/b22-16+
InChIKeyQMRQTYMVMWFQJU-CJLVFECKSA-N
XLogP2.96
TPSA79.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

5-methyl-2-phenyl[1,3]oxazolo[4,5-c]quinolin-4(5H)-one
CID 2786572
5-[2-(Dimethylamino)ethylamino]-2-phenyl-1,3-benzoxazole-4,7-dione
CID 10149663
6-[2-(Dimethylamino)ethylamino]-2-phenyl-1,3-benzoxazole-4,7-dione
CID 10171873
3-(1,3-Benzoxazol-2-yl)-1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)quinolin-4-one
CID 44255128
2-Heptyl-5-methyl-4H,5H-[1,3]oxazolo[4,5-C]quinolin-4-one
CID 4625749
5-methyl-2-pentyl[1,3]oxazolo[4,5-c]quinolin-4(5H)-one
CID 3237789
N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]acetamide
CID 155168355
N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]acetamide
CID 155168835
2-[4-[4-[(5-Methylfuran-2-yl)methyl]piperazin-1-yl]phenyl]-1,3-benzoxazole
CID 71625013
2-[(4-Phenylpiperazin-1-yl)methyl]benzo[g][1,3]benzoxazole-4,5-dione
CID 127027300
4,9-Dihydro-4,9-dioxo-2-(2-methylphenyl)-naphtho[2,3-d]oxazole
CID 15345814
2-(2,5-Difluorophenyl)-6-[2-(dimethylamino)ethylamino]-1,3-benzoxazole-4,7-dione
CID 67210762

Frequently Asked Questions

What is the IUPAC name of 2-[4-(diethylamino)phenyl]-5-[2-(dimethylamino)ethylimino]-1,3-benzoxazole-4,7-dione?
The IUPAC name of 2-[4-(diethylamino)phenyl]-5-[2-(dimethylamino)ethylimino]-1,3-benzoxazole-4,7-dione (CID 91417969) is 2-[4-(diethylamino)phenyl]-5-[2-(dimethylamino)ethylimino]-1,3-benzoxazole-4,7-dione.
What is the SMILES notation for 2-[4-(diethylamino)phenyl]-5-[2-(dimethylamino)ethylimino]-1,3-benzoxazole-4,7-dione?
The canonical SMILES for 2-[4-(diethylamino)phenyl]-5-[2-(dimethylamino)ethylimino]-1,3-benzoxazole-4,7-dione is CCN(CC)c1ccc(-c2nc3c(o2)C(=O)C/C(=N\CCN(C)C)C3=O)cc1.
What is the InChIKey of 2-[4-(diethylamino)phenyl]-5-[2-(dimethylamino)ethylimino]-1,3-benzoxazole-4,7-dione?
The InChIKey is QMRQTYMVMWFQJU-CJLVFECKSA-N. The full InChI is InChI=1S/C21H26N4O3/c1-5-25(6-2)15-9-7-14(8-10-15)21-23-18-19(27)16(22-11-12-24(3)4)13-17(26)20(18)28-21/h7-10H,5-6,11-13H2,1-4H3/b22-16+.
What are the key properties of 2-[4-(diethylamino)phenyl]-5-[2-(dimethylamino)ethylimino]-1,3-benzoxazole-4,7-dione?
2-[4-(diethylamino)phenyl]-5-[2-(dimethylamino)ethylimino]-1,3-benzoxazole-4,7-dione has a molecular weight of 382.46 g/mol, XLogP of 2.96, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(diethylamino)phenyl]-5-[2-(dimethylamino)ethylimino]-1,3-benzoxazole-4,7-dione is sourced from PubChem (CID 91417969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).