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

C22H20N4O3 — CID 122193593

IUPAC4-[(4,9-dioxobenzo[f]benzotriazol-3-yl)methyl]-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1ccc(Cn2nnc3c2C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C22H20N4O3/c1-3-25(4-2)22(29)15-11-9-14(10-12-15)13-26-19-18(23-24-26)20(27)16-7-5-6-8-17(16)21(19)28/h5-12H,3-4,13H2,1-2H3
InChIKeyKRDFDYRCPIZNRJ-UHFFFAOYSA-N
MW388.43 g/mol
LogP2.58
Rot. Bonds5

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

4-[(4,9-dioxobenzo[f]benzotriazol-3-yl)methyl]-N,N-diethylbenzamide (PubChem CID 122193593) has the molecular formula C22H20N4O3 and a molecular weight of 388.43 g/mol. Its IUPAC name is 4-[(4,9-dioxobenzo[f]benzotriazol-3-yl)methyl]-N,N-diethylbenzamide.

Molecular Properties

Compound Name4-[(4,9-dioxobenzo[f]benzotriazol-3-yl)methyl]-N,N-diethylbenzamide
PubChem CID122193593
Molecular FormulaC22H20N4O3
Molecular Weight388.43 g/mol
Exact Mass388.15
IUPAC Name4-[(4,9-dioxobenzo[f]benzotriazol-3-yl)methyl]-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1ccc(Cn2nnc3c2C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C22H20N4O3/c1-3-25(4-2)22(29)15-11-9-14(10-12-15)13-26-19-18(23-24-26)20(27)16-7-5-6-8-17(16)21(19)28/h5-12H,3-4,13H2,1-2H3
InChIKeyKRDFDYRCPIZNRJ-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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Related Compounds

3-[4-[3-(Dimethylamino)phenyl]-3,5-bis(fluoranyl)phenyl]benzo[f]benzotriazole-4,9-dione
CID 154700496
1H-Naphtho(2,3-d)-1,2,3-triazole-4,9-dione, 1-phenyl-
CID 230916
1-(3-chlorobenzyl)-1H-naphtho[2,3-d][1,2,3]triazole-4,9-dione
CID 849731
1-(3-methylbenzyl)-1H-naphtho[2,3-d][1,2,3]triazole-4,9-dione
CID 849734
1-benzyl-1H-naphtho[2,3-d][1,2,3]triazole-4,9-dione
CID 25194501
1-(2-methylbenzyl)-1H-naphtho[2,3-d][1,2,3]triazole-4,9-dione
CID 849733
3-Methyl-1-phenylbenzo[f]benzotriazol-3-ium-4,9-dione chloride
CID 90671073
3-[(3-Bromophenyl)methyl]benzo[f]benzotriazole-4,9-dione
CID 122193552
3-[(4,9-dioxobenzo[f]benzotriazol-3-yl)methyl]-N,N-diethylbenzamide
CID 122193592
3-[[3-(4-Acetylpiperazine-1-carbonyl)phenyl]methyl]benzo[f]benzotriazole-4,9-dione
CID 122193594
3-[[3-(Morpholine-4-carbonyl)phenyl]methyl]benzo[f]benzotriazole-4,9-dione
CID 122193595
3-[[3-(4-Methylpiperazine-1-carbonyl)phenyl]methyl]benzo[f]benzotriazole-4,9-dione
CID 122193596

Frequently Asked Questions

What is the IUPAC name of 4-[(4,9-dioxobenzo[f]benzotriazol-3-yl)methyl]-N,N-diethylbenzamide?
The IUPAC name of 4-[(4,9-dioxobenzo[f]benzotriazol-3-yl)methyl]-N,N-diethylbenzamide (CID 122193593) is 4-[(4,9-dioxobenzo[f]benzotriazol-3-yl)methyl]-N,N-diethylbenzamide.
What is the SMILES notation for 4-[(4,9-dioxobenzo[f]benzotriazol-3-yl)methyl]-N,N-diethylbenzamide?
The canonical SMILES for 4-[(4,9-dioxobenzo[f]benzotriazol-3-yl)methyl]-N,N-diethylbenzamide is CCN(CC)C(=O)c1ccc(Cn2nnc3c2C(=O)c2ccccc2C3=O)cc1.
What is the InChIKey of 4-[(4,9-dioxobenzo[f]benzotriazol-3-yl)methyl]-N,N-diethylbenzamide?
The InChIKey is KRDFDYRCPIZNRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3/c1-3-25(4-2)22(29)15-11-9-14(10-12-15)13-26-19-18(23-24-26)20(27)16-7-5-6-8-17(16)21(19)28/h5-12H,3-4,13H2,1-2H3.
What are the key properties of 4-[(4,9-dioxobenzo[f]benzotriazol-3-yl)methyl]-N,N-diethylbenzamide?
4-[(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 4-[(4,9-dioxobenzo[f]benzotriazol-3-yl)methyl]-N,N-diethylbenzamide is sourced from PubChem (CID 122193593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).