7-[4-(3-methoxyazetidin-1-yl)-2-methylanilino]-4H-1,4-benzoxazin-3-one

C19H21N3O3 — CID 167300352

IUPAC7-[4-(3-methoxyazetidin-1-yl)-2-methylanilino]-4H-1,4-benzoxazin-3-one
SMILESCOC1CN(c2ccc(Nc3ccc4c(c3)OCC(=O)N4)c(C)c2)C1
InChIInChI=1S/C19H21N3O3/c1-12-7-14(22-9-15(10-22)24-2)4-6-16(12)20-13-3-5-17-18(8-13)25-11-19(23)21-17/h3-8,15,20H,9-11H2,1-2H3,(H,21,23)
InChIKeyUXOXLCRFDLUOBC-UHFFFAOYSA-N
MW339.40 g/mol
LogP2.90
Rot. Bonds4

About 7-[4-(3-methoxyazetidin-1-yl)-2-methylanilino]-4H-1,4-benzoxazin-3-one

7-[4-(3-methoxyazetidin-1-yl)-2-methylanilino]-4H-1,4-benzoxazin-3-one (PubChem CID 167300352) has the molecular formula C19H21N3O3 and a molecular weight of 339.40 g/mol. Its IUPAC name is 7-[4-(3-methoxyazetidin-1-yl)-2-methylanilino]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-[4-(3-methoxyazetidin-1-yl)-2-methylanilino]-4H-1,4-benzoxazin-3-one
PubChem CID167300352
Molecular FormulaC19H21N3O3
Molecular Weight339.40 g/mol
Exact Mass339.16
IUPAC Name7-[4-(3-methoxyazetidin-1-yl)-2-methylanilino]-4H-1,4-benzoxazin-3-one
SMILESCOC1CN(c2ccc(Nc3ccc4c(c3)OCC(=O)N4)c(C)c2)C1
InChIInChI=1S/C19H21N3O3/c1-12-7-14(22-9-15(10-22)24-2)4-6-16(12)20-13-3-5-17-18(8-13)25-11-19(23)21-17/h3-8,15,20H,9-11H2,1-2H3,(H,21,23)
InChIKeyUXOXLCRFDLUOBC-UHFFFAOYSA-N
XLogP2.90
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-[2-methyl-4-[2-methyl-6-(trifluoromethyl)morpholin-4-yl]anilino]-4H-1,4-benzoxazin-3-one
CID 167299828
8-[2-methyl-4-[3-(trifluoromethoxy)azetidin-1-yl]anilino]-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 167299859
8-[2-methyl-4-[3-(trifluoromethyl)azetidin-1-yl]anilino]-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 167299803
8-[4-(azetidin-1-yl)-2-methylanilino]-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 167300313
7-[4-(4-methylpiperidin-1-yl)anilino]-4H-1,4-benzoxazin-3-one
CID 167300314
7-[3-methoxy-4-[4-(trifluoromethyl)piperidin-1-yl]anilino]-4H-1,4-benzoxazin-3-one
CID 167300460
7-[(3-methoxy-4-methylphenyl)methylamino]-4H-1,4-benzoxazin-3-one
CID 99840885
1-[3-methyl-4-(2,3,4,5-tetrahydro-1,5-benzoxazepin-8-ylamino)phenyl]-3-(trifluoromethyl)azetidin-3-ol
CID 175555992
7-[(2-methylphenyl)methylamino]-4H-1,4-benzoxazin-3-one
CID 82212135
7-amino-6-(2,4-dimethylanilino)-4H-1,4-benzoxazin-3-one
CID 43479274
ethane;7-methyl-4H-1,4-benzoxazin-3-one
CID 143712087
(2S)-2-methyl-4-(2-methylphenyl)-N-(3-oxo-4H-1,4-benzoxazin-7-yl)piperazine-1-carboxamide
CID 125156301

Frequently Asked Questions

What is the IUPAC name of 7-[4-(3-methoxyazetidin-1-yl)-2-methylanilino]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 7-[4-(3-methoxyazetidin-1-yl)-2-methylanilino]-4H-1,4-benzoxazin-3-one (CID 167300352) is 7-[4-(3-methoxyazetidin-1-yl)-2-methylanilino]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-[4-(3-methoxyazetidin-1-yl)-2-methylanilino]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 7-[4-(3-methoxyazetidin-1-yl)-2-methylanilino]-4H-1,4-benzoxazin-3-one is COC1CN(c2ccc(Nc3ccc4c(c3)OCC(=O)N4)c(C)c2)C1.
What is the InChIKey of 7-[4-(3-methoxyazetidin-1-yl)-2-methylanilino]-4H-1,4-benzoxazin-3-one?
The InChIKey is UXOXLCRFDLUOBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3/c1-12-7-14(22-9-15(10-22)24-2)4-6-16(12)20-13-3-5-17-18(8-13)25-11-19(23)21-17/h3-8,15,20H,9-11H2,1-2H3,(H,21,23).
What are the key properties of 7-[4-(3-methoxyazetidin-1-yl)-2-methylanilino]-4H-1,4-benzoxazin-3-one?
7-[4-(3-methoxyazetidin-1-yl)-2-methylanilino]-4H-1,4-benzoxazin-3-one has a molecular weight of 339.40 g/mol, XLogP of 2.90, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(3-methoxyazetidin-1-yl)-2-methylanilino]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 167300352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).