N-(1-butyl-4,4-dimethyl-7-nitro-2-oxo-3,1-benzoxazin-6-yl)-4-methoxybenzamide

C22H25N3O6 — CID 70388081

IUPACN-(1-butyl-4,4-dimethyl-7-nitro-2-oxo-3,1-benzoxazin-6-yl)-4-methoxybenzamide
SMILESCCCCN1C(=O)OC(C)(C)c2cc(NC(=O)c3ccc(OC)cc3)c([N+](=O)[O-])cc21
InChIInChI=1S/C22H25N3O6/c1-5-6-11-24-18-13-19(25(28)29)17(12-16(18)22(2,3)31-21(24)27)23-20(26)14-7-9-15(30-4)10-8-14/h7-10,12-13H,5-6,11H2,1-4H3,(H,23,26)
InChIKeyOZUAFLZOOZULIU-UHFFFAOYSA-N
MW427.46 g/mol
LogP4.85
Rot. Bonds7

About N-(1-butyl-4,4-dimethyl-7-nitro-2-oxo-3,1-benzoxazin-6-yl)-4-methoxybenzamide

N-(1-butyl-4,4-dimethyl-7-nitro-2-oxo-3,1-benzoxazin-6-yl)-4-methoxybenzamide (PubChem CID 70388081) has the molecular formula C22H25N3O6 and a molecular weight of 427.46 g/mol. Its IUPAC name is N-(1-butyl-4,4-dimethyl-7-nitro-2-oxo-3,1-benzoxazin-6-yl)-4-methoxybenzamide.

Molecular Properties

Compound NameN-(1-butyl-4,4-dimethyl-7-nitro-2-oxo-3,1-benzoxazin-6-yl)-4-methoxybenzamide
PubChem CID70388081
Molecular FormulaC22H25N3O6
Molecular Weight427.46 g/mol
Exact Mass427.17
IUPAC NameN-(1-butyl-4,4-dimethyl-7-nitro-2-oxo-3,1-benzoxazin-6-yl)-4-methoxybenzamide
SMILESCCCCN1C(=O)OC(C)(C)c2cc(NC(=O)c3ccc(OC)cc3)c([N+](=O)[O-])cc21
InChIInChI=1S/C22H25N3O6/c1-5-6-11-24-18-13-19(25(28)29)17(12-16(18)22(2,3)31-21(24)27)23-20(26)14-7-9-15(30-4)10-8-14/h7-10,12-13H,5-6,11H2,1-4H3,(H,23,26)
InChIKeyOZUAFLZOOZULIU-UHFFFAOYSA-N
XLogP4.85
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1-butyl-4,4-dimethyl-7-nitro-2-oxo-3,1-benzoxazin-6-yl)-4-methoxybenzamide?
The IUPAC name of N-(1-butyl-4,4-dimethyl-7-nitro-2-oxo-3,1-benzoxazin-6-yl)-4-methoxybenzamide (CID 70388081) is N-(1-butyl-4,4-dimethyl-7-nitro-2-oxo-3,1-benzoxazin-6-yl)-4-methoxybenzamide.
What is the SMILES notation for N-(1-butyl-4,4-dimethyl-7-nitro-2-oxo-3,1-benzoxazin-6-yl)-4-methoxybenzamide?
The canonical SMILES for N-(1-butyl-4,4-dimethyl-7-nitro-2-oxo-3,1-benzoxazin-6-yl)-4-methoxybenzamide is CCCCN1C(=O)OC(C)(C)c2cc(NC(=O)c3ccc(OC)cc3)c([N+](=O)[O-])cc21.
What is the InChIKey of N-(1-butyl-4,4-dimethyl-7-nitro-2-oxo-3,1-benzoxazin-6-yl)-4-methoxybenzamide?
The InChIKey is OZUAFLZOOZULIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O6/c1-5-6-11-24-18-13-19(25(28)29)17(12-16(18)22(2,3)31-21(24)27)23-20(26)14-7-9-15(30-4)10-8-14/h7-10,12-13H,5-6,11H2,1-4H3,(H,23,26).
What are the key properties of N-(1-butyl-4,4-dimethyl-7-nitro-2-oxo-3,1-benzoxazin-6-yl)-4-methoxybenzamide?
N-(1-butyl-4,4-dimethyl-7-nitro-2-oxo-3,1-benzoxazin-6-yl)-4-methoxybenzamide has a molecular weight of 427.46 g/mol, XLogP of 4.85, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-butyl-4,4-dimethyl-7-nitro-2-oxo-3,1-benzoxazin-6-yl)-4-methoxybenzamide is sourced from PubChem (CID 70388081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).