N-[4-(dimethylamino)phenyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide

C19H21N5O2 — CID 4909113

IUPACN-[4-(dimethylamino)phenyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide
SMILESCN(C)c1ccc(NC(=O)CCCn2nnc3ccccc3c2=O)cc1
InChIInChI=1S/C19H21N5O2/c1-23(2)15-11-9-14(10-12-15)20-18(25)8-5-13-24-19(26)16-6-3-4-7-17(16)21-22-24/h3-4,6-7,9-12H,5,8,13H2,1-2H3,(H,20,25)
InChIKeyLNRAVMGTTRKTJG-UHFFFAOYSA-N
MW351.41 g/mol
LogP2.28
Rot. Bonds6

About N-[4-(dimethylamino)phenyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide

N-[4-(dimethylamino)phenyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide (PubChem CID 4909113) has the molecular formula C19H21N5O2 and a molecular weight of 351.41 g/mol. Its IUPAC name is N-[4-(dimethylamino)phenyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide.

Molecular Properties

Compound NameN-[4-(dimethylamino)phenyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide
PubChem CID4909113
Molecular FormulaC19H21N5O2
Molecular Weight351.41 g/mol
Exact Mass351.17
IUPAC NameN-[4-(dimethylamino)phenyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide
SMILESCN(C)c1ccc(NC(=O)CCCn2nnc3ccccc3c2=O)cc1
InChIInChI=1S/C19H21N5O2/c1-23(2)15-11-9-14(10-12-15)20-18(25)8-5-13-24-19(26)16-6-3-4-7-17(16)21-22-24/h3-4,6-7,9-12H,5,8,13H2,1-2H3,(H,20,25)
InChIKeyLNRAVMGTTRKTJG-UHFFFAOYSA-N
XLogP2.28
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-(4-anilinophenyl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 29265855
4-(4-oxo-1,2,3-benzotriazin-3-yl)-N-pyridin-2-ylbutanamide
CID 4906393
6-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[4-(trifluoromethoxy)phenyl]hexanamide
CID 4909778
N,N-diethyl-4-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]benzamide
CID 34544457
N-(1,3-benzodioxol-5-yl)-6-(4-oxo-1,2,3-benzotriazin-3-yl)hexanamide
CID 4975940
4-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(2-oxochromen-6-yl)butanamide
CID 45495167
methyl 2-[4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoylamino]benzoate
CID 4974103
N-(3-methyl-2-pyridinyl)-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide
CID 51049182
N-(1H-benzimidazol-2-yl)-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide
CID 4906819
(2S)-2-[4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoylamino]propanoic acid
CID 6356856
N-(3,4-dimethoxyphenyl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 4905024
N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide
CID 45491632

Frequently Asked Questions

What is the IUPAC name of N-[4-(dimethylamino)phenyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide?
The IUPAC name of N-[4-(dimethylamino)phenyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide (CID 4909113) is N-[4-(dimethylamino)phenyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide.
What is the SMILES notation for N-[4-(dimethylamino)phenyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide?
The canonical SMILES for N-[4-(dimethylamino)phenyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide is CN(C)c1ccc(NC(=O)CCCn2nnc3ccccc3c2=O)cc1.
What is the InChIKey of N-[4-(dimethylamino)phenyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide?
The InChIKey is LNRAVMGTTRKTJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O2/c1-23(2)15-11-9-14(10-12-15)20-18(25)8-5-13-24-19(26)16-6-3-4-7-17(16)21-22-24/h3-4,6-7,9-12H,5,8,13H2,1-2H3,(H,20,25).
What are the key properties of N-[4-(dimethylamino)phenyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide?
N-[4-(dimethylamino)phenyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide has a molecular weight of 351.41 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(dimethylamino)phenyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide is sourced from PubChem (CID 4909113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).