N,N-diethyl-3-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]benzamide

C21H23N5O3 — CID 39431762

IUPACN,N-diethyl-3-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]benzamide
SMILESCCN(CC)C(=O)c1cccc(NC(=O)CCn2nnc3ccccc3c2=O)c1
InChIInChI=1S/C21H23N5O3/c1-3-25(4-2)20(28)15-8-7-9-16(14-15)22-19(27)12-13-26-21(29)17-10-5-6-11-18(17)23-24-26/h5-11,14H,3-4,12-13H2,1-2H3,(H,22,27)
InChIKeyXRMBKLLKRGUMFE-UHFFFAOYSA-N
MW393.45 g/mol
LogP2.30
Rot. Bonds7

About N,N-diethyl-3-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]benzamide

N,N-diethyl-3-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]benzamide (PubChem CID 39431762) has the molecular formula C21H23N5O3 and a molecular weight of 393.45 g/mol. Its IUPAC name is N,N-diethyl-3-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]benzamide.

Molecular Properties

Compound NameN,N-diethyl-3-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]benzamide
PubChem CID39431762
Molecular FormulaC21H23N5O3
Molecular Weight393.45 g/mol
Exact Mass393.18
IUPAC NameN,N-diethyl-3-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]benzamide
SMILESCCN(CC)C(=O)c1cccc(NC(=O)CCn2nnc3ccccc3c2=O)c1
InChIInChI=1S/C21H23N5O3/c1-3-25(4-2)20(28)15-8-7-9-16(14-15)22-19(27)12-13-26-21(29)17-10-5-6-11-18(17)23-24-26/h5-11,14H,3-4,12-13H2,1-2H3,(H,22,27)
InChIKeyXRMBKLLKRGUMFE-UHFFFAOYSA-N
XLogP2.30
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N,N-diethyl-4-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]benzamide
CID 34544457
ethyl 3-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]benzoate
CID 4901992
3-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 55447993
3-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[3-(trifluoromethyl)phenyl]propanamide
CID 4903059
N,N-diethyl-3-[[2-(4-oxoquinazolin-3-yl)acetyl]amino]benzamide
CID 27892984
N-(4-anilinophenyl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 29265855
N-(3,4-dimethoxyphenyl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 4905024
N-[3-methyl-4-(tetrazol-1-yl)phenyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 134044071
N-(5-bromonaphthalen-2-yl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 146022046
N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 56506796
3-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[3-(trifluoromethoxy)phenyl]propanamide
CID 38034792
N-(3,5-dimethoxyphenyl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 4907081

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]benzamide?
The IUPAC name of N,N-diethyl-3-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]benzamide (CID 39431762) is N,N-diethyl-3-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]benzamide.
What is the SMILES notation for N,N-diethyl-3-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]benzamide?
The canonical SMILES for N,N-diethyl-3-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]benzamide is CCN(CC)C(=O)c1cccc(NC(=O)CCn2nnc3ccccc3c2=O)c1.
What is the InChIKey of N,N-diethyl-3-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]benzamide?
The InChIKey is XRMBKLLKRGUMFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3/c1-3-25(4-2)20(28)15-8-7-9-16(14-15)22-19(27)12-13-26-21(29)17-10-5-6-11-18(17)23-24-26/h5-11,14H,3-4,12-13H2,1-2H3,(H,22,27).
What are the key properties of N,N-diethyl-3-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]benzamide?
N,N-diethyl-3-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]benzamide has a molecular weight of 393.45 g/mol, XLogP of 2.30, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]benzamide is sourced from PubChem (CID 39431762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).