(3,5-dimethylphenyl)-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-2-pyridinyl]azanium

C21H20N3O2+ — CID 142893545

IUPAC(3,5-dimethylphenyl)-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-2-pyridinyl]azanium
SMILESCc1cc(C)cc([NH2+]c2cc(-c3ccc4c(c3)NC(=O)CO4)ccn2)c1
InChIInChI=1S/C21H19N3O2/c1-13-7-14(2)9-17(8-13)23-20-11-16(5-6-22-20)15-3-4-19-18(10-15)24-21(25)12-26-19/h3-11H,12H2,1-2H3,(H,22,23)(H,24,25)/p+1
InChIKeyFEGKJLZRDDLEGQ-UHFFFAOYSA-O
MW346.41 g/mol
LogP3.22
Rot. Bonds3

About (3,5-dimethylphenyl)-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-2-pyridinyl]azanium

(3,5-dimethylphenyl)-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-2-pyridinyl]azanium (PubChem CID 142893545) has the molecular formula C21H20N3O2+ and a molecular weight of 346.41 g/mol. Its IUPAC name is (3,5-dimethylphenyl)-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-2-pyridinyl]azanium.

Molecular Properties

Compound Name(3,5-dimethylphenyl)-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-2-pyridinyl]azanium
PubChem CID142893545
Molecular FormulaC21H20N3O2+
Molecular Weight346.41 g/mol
Exact Mass346.16
IUPAC Name(3,5-dimethylphenyl)-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-2-pyridinyl]azanium
SMILESCc1cc(C)cc([NH2+]c2cc(-c3ccc4c(c3)NC(=O)CO4)ccn2)c1
InChIInChI=1S/C21H19N3O2/c1-13-7-14(2)9-17(8-13)23-20-11-16(5-6-22-20)15-3-4-19-18(10-15)24-21(25)12-26-19/h3-11H,12H2,1-2H3,(H,22,23)(H,24,25)/p+1
InChIKeyFEGKJLZRDDLEGQ-UHFFFAOYSA-O
XLogP3.22
TPSA67.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze (3,5-dimethylphenyl)-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-2-pyridinyl]azanium with MolForge

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Related Compounds

[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-2-pyridinyl]-phenylazanium
CID 163690268
(4-chlorophenyl)-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-2-pyridinyl]azanium
CID 142893426
fluoromethane;6-methyl-4H-1,4-benzoxazin-3-one
CID 143760014
6-(4-ethoxyphenyl)-4H-1,4-benzoxazin-3-one
CID 117001077
6-(1-benzofuran-5-yl)-4H-1,4-benzoxazin-3-one
CID 11514498
6-[(2-methyl-4-pyridinyl)oxy]-4H-1,4-benzoxazin-3-one
CID 145481089
6-[2-[(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)amino]-4-pyridinyl]-4H-1,4-benzoxazin-3-one
CID 163830926
6-(7-methylimidazo[1,2-a]pyridin-2-yl)-4H-1,4-benzoxazin-3-one chloride
CID 53350664
6-phosphanyl-4H-1,4-benzoxazin-3-one
CID 142138259
6-[2-(4-fluoroanilino)pyrimidin-4-yl]-4H-1,4-benzoxazin-3-one
CID 10042614
6-(2-amino-1,3-thiazol-4-yl)-4H-1,4-benzoxazin-3-one
CID 2061961
6-(2-chloro-1,3-thiazol-4-yl)-4H-1,4-benzoxazin-3-one
CID 116968112

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethylphenyl)-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-2-pyridinyl]azanium?
The IUPAC name of (3,5-dimethylphenyl)-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-2-pyridinyl]azanium (CID 142893545) is (3,5-dimethylphenyl)-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-2-pyridinyl]azanium.
What is the SMILES notation for (3,5-dimethylphenyl)-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-2-pyridinyl]azanium?
The canonical SMILES for (3,5-dimethylphenyl)-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-2-pyridinyl]azanium is Cc1cc(C)cc([NH2+]c2cc(-c3ccc4c(c3)NC(=O)CO4)ccn2)c1.
What is the InChIKey of (3,5-dimethylphenyl)-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-2-pyridinyl]azanium?
The InChIKey is FEGKJLZRDDLEGQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H19N3O2/c1-13-7-14(2)9-17(8-13)23-20-11-16(5-6-22-20)15-3-4-19-18(10-15)24-21(25)12-26-19/h3-11H,12H2,1-2H3,(H,22,23)(H,24,25)/p+1.
What are the key properties of (3,5-dimethylphenyl)-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-2-pyridinyl]azanium?
(3,5-dimethylphenyl)-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-2-pyridinyl]azanium has a molecular weight of 346.41 g/mol, XLogP of 3.22, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethylphenyl)-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-2-pyridinyl]azanium is sourced from PubChem (CID 142893545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).