2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[(1S)-1-phenylethyl]acetamide

C17H16N4O2 — CID 2714528

IUPAC2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[(1S)-1-phenylethyl]acetamide
SMILESC[C@H](NC(=O)Cn1nnc2ccccc2c1=O)c1ccccc1
InChIInChI=1S/C17H16N4O2/c1-12(13-7-3-2-4-8-13)18-16(22)11-21-17(23)14-9-5-6-10-15(14)19-20-21/h2-10,12H,11H2,1H3,(H,18,22)/t12-/m0/s1
InChIKeyPGSIBSVOWOZOCM-LBPRGKRZSA-N
MW308.34 g/mol
LogP1.67
Rot. Bonds4

About 2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[(1S)-1-phenylethyl]acetamide

2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[(1S)-1-phenylethyl]acetamide (PubChem CID 2714528) has the molecular formula C17H16N4O2 and a molecular weight of 308.34 g/mol. Its IUPAC name is 2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[(1S)-1-phenylethyl]acetamide.

Molecular Properties

Compound Name2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[(1S)-1-phenylethyl]acetamide
PubChem CID2714528
Molecular FormulaC17H16N4O2
Molecular Weight308.34 g/mol
Exact Mass308.13
IUPAC Name2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[(1S)-1-phenylethyl]acetamide
SMILESC[C@H](NC(=O)Cn1nnc2ccccc2c1=O)c1ccccc1
InChIInChI=1S/C17H16N4O2/c1-12(13-7-3-2-4-8-13)18-16(22)11-21-17(23)14-9-5-6-10-15(14)19-20-21/h2-10,12H,11H2,1H3,(H,18,22)/t12-/m0/s1
InChIKeyPGSIBSVOWOZOCM-LBPRGKRZSA-N
XLogP1.67
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2S)-5-methylhexan-2-yl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 8879393
N-(5-methylhexan-2-yl)-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 78812534
N-(2-methylpropyl)-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 2110452
N-[(1R)-1-cyclopropylethyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 8879308
2-(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)-N-[1-(4-methylphenyl)ethyl]acetamide
CID 121349632
N-hydroxy-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 99984183
N-[(1S)-1-(2-chloro-4-fluorophenyl)ethyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 121349764
2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]amino]pentanedioic acid
CID 4894424
methyl (2S,3S)-3-methyl-2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]amino]pentanoate
CID 8879254
methyl (2S,3R)-3-methyl-2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]amino]pentanoate
CID 8879250
N-ethyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 2714444
N-[1-(2,4-dimethoxyphenyl)ethyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 121349752

Frequently Asked Questions

What is the IUPAC name of 2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[(1S)-1-phenylethyl]acetamide?
The IUPAC name of 2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[(1S)-1-phenylethyl]acetamide (CID 2714528) is 2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[(1S)-1-phenylethyl]acetamide.
What is the SMILES notation for 2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[(1S)-1-phenylethyl]acetamide?
The canonical SMILES for 2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[(1S)-1-phenylethyl]acetamide is C[C@H](NC(=O)Cn1nnc2ccccc2c1=O)c1ccccc1.
What is the InChIKey of 2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[(1S)-1-phenylethyl]acetamide?
The InChIKey is PGSIBSVOWOZOCM-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H16N4O2/c1-12(13-7-3-2-4-8-13)18-16(22)11-21-17(23)14-9-5-6-10-15(14)19-20-21/h2-10,12H,11H2,1H3,(H,18,22)/t12-/m0/s1.
What are the key properties of 2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[(1S)-1-phenylethyl]acetamide?
2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[(1S)-1-phenylethyl]acetamide has a molecular weight of 308.34 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[(1S)-1-phenylethyl]acetamide is sourced from PubChem (CID 2714528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).