3-[(4,9-dioxobenzo[f]benzotriazol-3-yl)methyl]-N,N-diethylbenzamide

C22H20N4O3 — CID 122193592

IUPAC3-[(4,9-dioxobenzo[f]benzotriazol-3-yl)methyl]-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1cccc(Cn2nnc3c2C(=O)c2ccccc2C3=O)c1
InChIInChI=1S/C22H20N4O3/c1-3-25(4-2)22(29)15-9-7-8-14(12-15)13-26-19-18(23-24-26)20(27)16-10-5-6-11-17(16)21(19)28/h5-12H,3-4,13H2,1-2H3
InChIKeyXLQTVKBGJXZUCR-UHFFFAOYSA-N
MW388.43 g/mol
LogP2.58
Rot. Bonds5

About 3-[(4,9-dioxobenzo[f]benzotriazol-3-yl)methyl]-N,N-diethylbenzamide

3-[(4,9-dioxobenzo[f]benzotriazol-3-yl)methyl]-N,N-diethylbenzamide (PubChem CID 122193592) has the molecular formula C22H20N4O3 and a molecular weight of 388.43 g/mol. Its IUPAC name is 3-[(4,9-dioxobenzo[f]benzotriazol-3-yl)methyl]-N,N-diethylbenzamide.

Molecular Properties

Compound Name3-[(4,9-dioxobenzo[f]benzotriazol-3-yl)methyl]-N,N-diethylbenzamide
PubChem CID122193592
Molecular FormulaC22H20N4O3
Molecular Weight388.43 g/mol
Exact Mass388.15
IUPAC Name3-[(4,9-dioxobenzo[f]benzotriazol-3-yl)methyl]-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1cccc(Cn2nnc3c2C(=O)c2ccccc2C3=O)c1
InChIInChI=1S/C22H20N4O3/c1-3-25(4-2)22(29)15-9-7-8-14(12-15)13-26-19-18(23-24-26)20(27)16-10-5-6-11-17(16)21(19)28/h5-12H,3-4,13H2,1-2H3
InChIKeyXLQTVKBGJXZUCR-UHFFFAOYSA-N
XLogP2.58
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 52.58
H-Bond Donors ≤ 50
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 3-[(4,9-dioxobenzo[f]benzotriazol-3-yl)methyl]-N,N-diethylbenzamide?
The IUPAC name of 3-[(4,9-dioxobenzo[f]benzotriazol-3-yl)methyl]-N,N-diethylbenzamide (CID 122193592) is 3-[(4,9-dioxobenzo[f]benzotriazol-3-yl)methyl]-N,N-diethylbenzamide.
What is the SMILES notation for 3-[(4,9-dioxobenzo[f]benzotriazol-3-yl)methyl]-N,N-diethylbenzamide?
The canonical SMILES for 3-[(4,9-dioxobenzo[f]benzotriazol-3-yl)methyl]-N,N-diethylbenzamide is CCN(CC)C(=O)c1cccc(Cn2nnc3c2C(=O)c2ccccc2C3=O)c1.
What is the InChIKey of 3-[(4,9-dioxobenzo[f]benzotriazol-3-yl)methyl]-N,N-diethylbenzamide?
The InChIKey is XLQTVKBGJXZUCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3/c1-3-25(4-2)22(29)15-9-7-8-14(12-15)13-26-19-18(23-24-26)20(27)16-10-5-6-11-17(16)21(19)28/h5-12H,3-4,13H2,1-2H3.
What are the key properties of 3-[(4,9-dioxobenzo[f]benzotriazol-3-yl)methyl]-N,N-diethylbenzamide?
3-[(4,9-dioxobenzo[f]benzotriazol-3-yl)methyl]-N,N-diethylbenzamide has a molecular weight of 388.43 g/mol, XLogP of 2.58, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,9-dioxobenzo[f]benzotriazol-3-yl)methyl]-N,N-diethylbenzamide is sourced from PubChem (CID 122193592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).