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

C21H25N3O4 — CID 70388266

IUPACN-(7-amino-4,4-dimethyl-2-oxo-1-propan-2-yl-3,1-benzoxazin-6-yl)-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2cc3c(cc2N)N(C(C)C)C(=O)OC3(C)C)cc1
InChIInChI=1S/C21H25N3O4/c1-12(2)24-18-11-16(22)17(10-15(18)21(3,4)28-20(24)26)23-19(25)13-6-8-14(27-5)9-7-13/h6-12H,22H2,1-5H3,(H,23,25)
InChIKeyJADWIPQDOOZSRV-UHFFFAOYSA-N
MW383.45 g/mol
LogP4.13
Rot. Bonds4

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

N-(7-amino-4,4-dimethyl-2-oxo-1-propan-2-yl-3,1-benzoxazin-6-yl)-4-methoxybenzamide (PubChem CID 70388266) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is N-(7-amino-4,4-dimethyl-2-oxo-1-propan-2-yl-3,1-benzoxazin-6-yl)-4-methoxybenzamide.

Molecular Properties

Compound NameN-(7-amino-4,4-dimethyl-2-oxo-1-propan-2-yl-3,1-benzoxazin-6-yl)-4-methoxybenzamide
PubChem CID70388266
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC NameN-(7-amino-4,4-dimethyl-2-oxo-1-propan-2-yl-3,1-benzoxazin-6-yl)-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2cc3c(cc2N)N(C(C)C)C(=O)OC3(C)C)cc1
InChIInChI=1S/C21H25N3O4/c1-12(2)24-18-11-16(22)17(10-15(18)21(3,4)28-20(24)26)23-19(25)13-6-8-14(27-5)9-7-13/h6-12H,22H2,1-5H3,(H,23,25)
InChIKeyJADWIPQDOOZSRV-UHFFFAOYSA-N
XLogP4.13
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(7-amino-4,4-dimethyl-2-oxo-1-propan-2-yl-3,1-benzoxazin-6-yl)-4-methoxybenzamide?
The IUPAC name of N-(7-amino-4,4-dimethyl-2-oxo-1-propan-2-yl-3,1-benzoxazin-6-yl)-4-methoxybenzamide (CID 70388266) is N-(7-amino-4,4-dimethyl-2-oxo-1-propan-2-yl-3,1-benzoxazin-6-yl)-4-methoxybenzamide.
What is the SMILES notation for N-(7-amino-4,4-dimethyl-2-oxo-1-propan-2-yl-3,1-benzoxazin-6-yl)-4-methoxybenzamide?
The canonical SMILES for N-(7-amino-4,4-dimethyl-2-oxo-1-propan-2-yl-3,1-benzoxazin-6-yl)-4-methoxybenzamide is COc1ccc(C(=O)Nc2cc3c(cc2N)N(C(C)C)C(=O)OC3(C)C)cc1.
What is the InChIKey of N-(7-amino-4,4-dimethyl-2-oxo-1-propan-2-yl-3,1-benzoxazin-6-yl)-4-methoxybenzamide?
The InChIKey is JADWIPQDOOZSRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-12(2)24-18-11-16(22)17(10-15(18)21(3,4)28-20(24)26)23-19(25)13-6-8-14(27-5)9-7-13/h6-12H,22H2,1-5H3,(H,23,25).
What are the key properties of N-(7-amino-4,4-dimethyl-2-oxo-1-propan-2-yl-3,1-benzoxazin-6-yl)-4-methoxybenzamide?
N-(7-amino-4,4-dimethyl-2-oxo-1-propan-2-yl-3,1-benzoxazin-6-yl)-4-methoxybenzamide has a molecular weight of 383.45 g/mol, XLogP of 4.13, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-amino-4,4-dimethyl-2-oxo-1-propan-2-yl-3,1-benzoxazin-6-yl)-4-methoxybenzamide is sourced from PubChem (CID 70388266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).