2-(3-methylphenoxy)-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)acetamide

C21H24N2O4 — CID 40887303

IUPAC2-(3-methylphenoxy)-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)acetamide
SMILESCc1cccc(OCC(=O)Nc2ccc3c(c2)N(C)C(=O)C(C)(C)CO3)c1
InChIInChI=1S/C21H24N2O4/c1-14-6-5-7-16(10-14)26-12-19(24)22-15-8-9-18-17(11-15)23(4)20(25)21(2,3)13-27-18/h5-11H,12-13H2,1-4H3,(H,22,24)
InChIKeyKNORMLUZDDFUCD-UHFFFAOYSA-N
MW368.43 g/mol
LogP3.39
Rot. Bonds4

About 2-(3-methylphenoxy)-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)acetamide

2-(3-methylphenoxy)-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)acetamide (PubChem CID 40887303) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is 2-(3-methylphenoxy)-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)acetamide.

Molecular Properties

Compound Name2-(3-methylphenoxy)-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)acetamide
PubChem CID40887303
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Name2-(3-methylphenoxy)-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)acetamide
SMILESCc1cccc(OCC(=O)Nc2ccc3c(c2)N(C)C(=O)C(C)(C)CO3)c1
InChIInChI=1S/C21H24N2O4/c1-14-6-5-7-16(10-14)26-12-19(24)22-15-8-9-18-17(11-15)23(4)20(25)21(2,3)13-27-18/h5-11H,12-13H2,1-4H3,(H,22,24)
InChIKeyKNORMLUZDDFUCD-UHFFFAOYSA-N
XLogP3.39
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenoxy)-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)acetamide?
The IUPAC name of 2-(3-methylphenoxy)-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)acetamide (CID 40887303) is 2-(3-methylphenoxy)-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)acetamide.
What is the SMILES notation for 2-(3-methylphenoxy)-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)acetamide?
The canonical SMILES for 2-(3-methylphenoxy)-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)acetamide is Cc1cccc(OCC(=O)Nc2ccc3c(c2)N(C)C(=O)C(C)(C)CO3)c1.
What is the InChIKey of 2-(3-methylphenoxy)-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)acetamide?
The InChIKey is KNORMLUZDDFUCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-14-6-5-7-16(10-14)26-12-19(24)22-15-8-9-18-17(11-15)23(4)20(25)21(2,3)13-27-18/h5-11H,12-13H2,1-4H3,(H,22,24).
What are the key properties of 2-(3-methylphenoxy)-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)acetamide?
2-(3-methylphenoxy)-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)acetamide has a molecular weight of 368.43 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenoxy)-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)acetamide is sourced from PubChem (CID 40887303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).