4-(4-bromophenoxy)-N-(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)butanamide

C20H21BrN2O4 — CID 171140772

IUPAC4-(4-bromophenoxy)-N-(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)butanamide
SMILESCC1(C)Oc2cc(NC(=O)CCCOc3ccc(Br)cc3)ccc2NC1=O
InChIInChI=1S/C20H21BrN2O4/c1-20(2)19(25)23-16-10-7-14(12-17(16)27-20)22-18(24)4-3-11-26-15-8-5-13(21)6-9-15/h5-10,12H,3-4,11H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyRQOGGWWTKJKDQK-UHFFFAOYSA-N
MW433.30 g/mol
LogP4.36
Rot. Bonds6

About 4-(4-bromophenoxy)-N-(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)butanamide

4-(4-bromophenoxy)-N-(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)butanamide (PubChem CID 171140772) has the molecular formula C20H21BrN2O4 and a molecular weight of 433.30 g/mol. Its IUPAC name is 4-(4-bromophenoxy)-N-(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)butanamide.

Molecular Properties

Compound Name4-(4-bromophenoxy)-N-(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)butanamide
PubChem CID171140772
Molecular FormulaC20H21BrN2O4
Molecular Weight433.30 g/mol
Exact Mass432.07
IUPAC Name4-(4-bromophenoxy)-N-(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)butanamide
SMILESCC1(C)Oc2cc(NC(=O)CCCOc3ccc(Br)cc3)ccc2NC1=O
InChIInChI=1S/C20H21BrN2O4/c1-20(2)19(25)23-16-10-7-14(12-17(16)27-20)22-18(24)4-3-11-26-15-8-5-13(21)6-9-15/h5-10,12H,3-4,11H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyRQOGGWWTKJKDQK-UHFFFAOYSA-N
XLogP4.36
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.30
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(4-bromophenoxy)-N-pyridin-4-ylbutanamide
CID 27700039
4-(4-bromophenoxy)-N-(3-chlorophenyl)butanamide
CID 7900115
4-(4-bromophenoxy)-N-(3-methylsulfanylphenyl)butanamide
CID 5032574
4-(4-bromophenoxy)-N-(3,5-dimethyl-1H-pyrazol-4-yl)butanamide
CID 43399152
N-(3-methyl-2-oxo-1,3-dihydroindol-5-yl)-4-phenoxybutanamide
CID 110405900
4-(4-ethoxyphenoxy)-N-(1H-indazol-6-yl)butanamide
CID 4782602
N-(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)-3-(5-ethylfuran-2-yl)propanamide
CID 126421212
N-(4-bromophenyl)-4-(3-methyl-4-propan-2-ylphenoxy)butanamide
CID 2072293
4-(4-bromophenoxy)-N-(5-methyl-1H-1,2,4-triazol-3-yl)butanamide
CID 78927713
N-(3-bromophenyl)-4-(4-ethylphenoxy)butanamide
CID 19173838
4-(4-bromophenoxy)-N-(2,5-difluorophenyl)butanamide
CID 26360943
4-(methylamino)-N-(3-oxo-4H-1,4-benzoxazin-7-yl)butanamide
CID 119704209

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenoxy)-N-(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)butanamide?
The IUPAC name of 4-(4-bromophenoxy)-N-(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)butanamide (CID 171140772) is 4-(4-bromophenoxy)-N-(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)butanamide.
What is the SMILES notation for 4-(4-bromophenoxy)-N-(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)butanamide?
The canonical SMILES for 4-(4-bromophenoxy)-N-(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)butanamide is CC1(C)Oc2cc(NC(=O)CCCOc3ccc(Br)cc3)ccc2NC1=O.
What is the InChIKey of 4-(4-bromophenoxy)-N-(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)butanamide?
The InChIKey is RQOGGWWTKJKDQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN2O4/c1-20(2)19(25)23-16-10-7-14(12-17(16)27-20)22-18(24)4-3-11-26-15-8-5-13(21)6-9-15/h5-10,12H,3-4,11H2,1-2H3,(H,22,24)(H,23,25).
What are the key properties of 4-(4-bromophenoxy)-N-(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)butanamide?
4-(4-bromophenoxy)-N-(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)butanamide has a molecular weight of 433.30 g/mol, XLogP of 4.36, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenoxy)-N-(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)butanamide is sourced from PubChem (CID 171140772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).