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

C21H23N5O3 — CID 34544457

IUPACN,N-diethyl-4-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]benzamide
SMILESCCN(CC)C(=O)c1ccc(NC(=O)CCn2nnc3ccccc3c2=O)cc1
InChIInChI=1S/C21H23N5O3/c1-3-25(4-2)20(28)15-9-11-16(12-10-15)22-19(27)13-14-26-21(29)17-7-5-6-8-18(17)23-24-26/h5-12H,3-4,13-14H2,1-2H3,(H,22,27)
InChIKeyFMXVYBGSHVHYCZ-UHFFFAOYSA-N
MW393.45 g/mol
LogP2.30
Rot. Bonds7

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

N,N-diethyl-4-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]benzamide (PubChem CID 34544457) has the molecular formula C21H23N5O3 and a molecular weight of 393.45 g/mol. Its IUPAC name is N,N-diethyl-4-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]benzamide.

Molecular Properties

Compound NameN,N-diethyl-4-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]benzamide
PubChem CID34544457
Molecular FormulaC21H23N5O3
Molecular Weight393.45 g/mol
Exact Mass393.18
IUPAC NameN,N-diethyl-4-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]benzamide
SMILESCCN(CC)C(=O)c1ccc(NC(=O)CCn2nnc3ccccc3c2=O)cc1
InChIInChI=1S/C21H23N5O3/c1-3-25(4-2)20(28)15-9-11-16(12-10-15)22-19(27)13-14-26-21(29)17-7-5-6-8-18(17)23-24-26/h5-12H,3-4,13-14H2,1-2H3,(H,22,27)
InChIKeyFMXVYBGSHVHYCZ-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-3-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]benzamide
CID 39431762
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-[4-(dimethylamino)phenyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide
CID 4909113
ethyl 3-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]benzoate
CID 4901992
N-(3,5-dimethoxyphenyl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 4907081
N-[3-methyl-4-(tetrazol-1-yl)phenyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 134044071
N-(2-methylphenyl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 39428140
N-(5-bromonaphthalen-2-yl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 146022046
N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 55857690
N-[2-(ethylamino)ethyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide;hydrochloride
CID 119505285
N-[2-(diethylamino)-2-oxoethyl]-N-methyl-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 51328770

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]benzamide?
The IUPAC name of N,N-diethyl-4-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]benzamide (CID 34544457) is N,N-diethyl-4-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]benzamide.
What is the SMILES notation for N,N-diethyl-4-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]benzamide?
The canonical SMILES for N,N-diethyl-4-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]benzamide is CCN(CC)C(=O)c1ccc(NC(=O)CCn2nnc3ccccc3c2=O)cc1.
What is the InChIKey of N,N-diethyl-4-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]benzamide?
The InChIKey is FMXVYBGSHVHYCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3/c1-3-25(4-2)20(28)15-9-11-16(12-10-15)22-19(27)13-14-26-21(29)17-7-5-6-8-18(17)23-24-26/h5-12H,3-4,13-14H2,1-2H3,(H,22,27).
What are the key properties of N,N-diethyl-4-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]benzamide?
N,N-diethyl-4-[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-4-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]benzamide is sourced from PubChem (CID 34544457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).