N-(2-bromophenyl)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide

C18H17BrN4O2 — CID 4901141

IUPACN-(2-bromophenyl)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide
SMILESCC(C)C(C(=O)Nc1ccccc1Br)n1nnc2ccccc2c1=O
InChIInChI=1S/C18H17BrN4O2/c1-11(2)16(17(24)20-15-10-6-4-8-13(15)19)23-18(25)12-7-3-5-9-14(12)21-22-23/h3-11,16H,1-2H3,(H,20,24)
InChIKeyIYSCZKUWNXSHDB-UHFFFAOYSA-N
MW401.26 g/mol
LogP3.39
Rot. Bonds4

About N-(2-bromophenyl)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide

N-(2-bromophenyl)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide (PubChem CID 4901141) has the molecular formula C18H17BrN4O2 and a molecular weight of 401.26 g/mol. Its IUPAC name is N-(2-bromophenyl)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide.

Molecular Properties

Compound NameN-(2-bromophenyl)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide
PubChem CID4901141
Molecular FormulaC18H17BrN4O2
Molecular Weight401.26 g/mol
Exact Mass400.05
IUPAC NameN-(2-bromophenyl)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide
SMILESCC(C)C(C(=O)Nc1ccccc1Br)n1nnc2ccccc2c1=O
InChIInChI=1S/C18H17BrN4O2/c1-11(2)16(17(24)20-15-10-6-4-8-13(15)19)23-18(25)12-7-3-5-9-14(12)21-22-23/h3-11,16H,1-2H3,(H,20,24)
InChIKeyIYSCZKUWNXSHDB-UHFFFAOYSA-N
XLogP3.39
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.26
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-(2-bromophenyl)-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide
CID 7618525
3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-pyridin-3-ylbutanamide
CID 4911365
2-[[3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanoyl]amino]propanoic acid
CID 4886449
N-(1,3-benzothiazol-2-yl)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide
CID 4974474
(2S)-2-[[(2S)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanoyl]amino]pentanedioic acid
CID 2041013
(2R)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(pyridin-3-ylmethyl)butanamide
CID 40921687
(2S)-2-[[(2S)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanoyl]amino]pentanedioate
CID 2041012
(2S)-N-(2-bromophenyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide
CID 1182064
(2R)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[2-(1,3-thiazol-2-yl)ethyl]butanamide
CID 97266298
3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)butanamide
CID 71705964
(2R)-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanoic acid
CID 7061916
3-(3-oxobutan-2-yl)-1,2,3-benzotriazin-4-one
CID 170011258

Frequently Asked Questions

What is the IUPAC name of N-(2-bromophenyl)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide?
The IUPAC name of N-(2-bromophenyl)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide (CID 4901141) is N-(2-bromophenyl)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide.
What is the SMILES notation for N-(2-bromophenyl)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide?
The canonical SMILES for N-(2-bromophenyl)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide is CC(C)C(C(=O)Nc1ccccc1Br)n1nnc2ccccc2c1=O.
What is the InChIKey of N-(2-bromophenyl)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide?
The InChIKey is IYSCZKUWNXSHDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN4O2/c1-11(2)16(17(24)20-15-10-6-4-8-13(15)19)23-18(25)12-7-3-5-9-14(12)21-22-23/h3-11,16H,1-2H3,(H,20,24).
What are the key properties of N-(2-bromophenyl)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide?
N-(2-bromophenyl)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide has a molecular weight of 401.26 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromophenyl)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide is sourced from PubChem (CID 4901141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).