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

C18H19N5O2 — CID 7553409

IUPAC(2S)-N-[4-(dimethylamino)phenyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
SMILESC[C@@H](C(=O)Nc1ccc(N(C)C)cc1)n1nnc2ccccc2c1=O
InChIInChI=1S/C18H19N5O2/c1-12(17(24)19-13-8-10-14(11-9-13)22(2)3)23-18(25)15-6-4-5-7-16(15)20-21-23/h4-12H,1-3H3,(H,19,24)/t12-/m0/s1
InChIKeyUTKBDGVUJVBYSL-LBPRGKRZSA-N
MW337.38 g/mol
LogP2.06
Rot. Bonds4

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

(2S)-N-[4-(dimethylamino)phenyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide (PubChem CID 7553409) has the molecular formula C18H19N5O2 and a molecular weight of 337.38 g/mol. Its IUPAC name is (2S)-N-[4-(dimethylamino)phenyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide.

Molecular Properties

Compound Name(2S)-N-[4-(dimethylamino)phenyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
PubChem CID7553409
Molecular FormulaC18H19N5O2
Molecular Weight337.38 g/mol
Exact Mass337.15
IUPAC Name(2S)-N-[4-(dimethylamino)phenyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
SMILESC[C@@H](C(=O)Nc1ccc(N(C)C)cc1)n1nnc2ccccc2c1=O
InChIInChI=1S/C18H19N5O2/c1-12(17(24)19-13-8-10-14(11-9-13)22(2)3)23-18(25)15-6-4-5-7-16(15)20-21-23/h4-12H,1-3H3,(H,19,24)/t12-/m0/s1
InChIKeyUTKBDGVUJVBYSL-LBPRGKRZSA-N
XLogP2.06
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 52.06
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

2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[4-(trifluoromethyl)phenyl]propanamide
CID 4912205
N-(3,4-dichlorophenyl)-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 4899863
(2R)-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanoic acid
CID 7061916
(2R)-N-(1H-indol-6-yl)-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 95395002
2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[3-(trifluoromethyl)phenyl]propanamide
CID 4905448
(2R)-2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(1,3,4-thiadiazol-2-yl)propanamide
CID 95395482
3-(3-oxobutan-2-yl)-1,2,3-benzotriazin-4-one
CID 170011258
(2R)-N-(7-methoxyquinolin-3-yl)-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 97266945
(2S)-2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(1H-1,2,4-triazol-5-yl)propanamide
CID 71829428
(2S)-N-[2-(2-methylpropyl)-3H-benzimidazol-5-yl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 71829481
N-[4-(dimethylamino)phenyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide
CID 4909113
methyl 3-methyl-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]butanoate
CID 71707428

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-(dimethylamino)phenyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide?
The IUPAC name of (2S)-N-[4-(dimethylamino)phenyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide (CID 7553409) is (2S)-N-[4-(dimethylamino)phenyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide.
What is the SMILES notation for (2S)-N-[4-(dimethylamino)phenyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide?
The canonical SMILES for (2S)-N-[4-(dimethylamino)phenyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide is C[C@@H](C(=O)Nc1ccc(N(C)C)cc1)n1nnc2ccccc2c1=O.
What is the InChIKey of (2S)-N-[4-(dimethylamino)phenyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide?
The InChIKey is UTKBDGVUJVBYSL-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H19N5O2/c1-12(17(24)19-13-8-10-14(11-9-13)22(2)3)23-18(25)15-6-4-5-7-16(15)20-21-23/h4-12H,1-3H3,(H,19,24)/t12-/m0/s1.
What are the key properties of (2S)-N-[4-(dimethylamino)phenyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide?
(2S)-N-[4-(dimethylamino)phenyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide has a molecular weight of 337.38 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-(dimethylamino)phenyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide is sourced from PubChem (CID 7553409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).