4-[6-[2-(2,3-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-pyrrolidin-1-ylethyl)butanamide

C28H35N3O5 — CID 46035278

About 4-[6-[2-(2,3-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-pyrrolidin-1-ylethyl)butanamide

4-[6-[2-(2,3-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-pyrrolidin-1-ylethyl)butanamide (PubChem CID 46035278) has the molecular formula C28H35N3O5 and a molecular weight of 493.60 g/mol. Its IUPAC name is 4-[6-[2-(2,3-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-pyrrolidin-1-ylethyl)butanamide.

Molecular Properties

• Compound Name: 4-[6-[2-(2,3-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-pyrrolidin-1-ylethyl)butanamide
• PubChem CID: 46035278
• Molecular Formula: C28H35N3O5
• Molecular Weight: 493.60 g/mol
• Exact Mass: 493.26
• IUPAC Name: 4-[6-[2-(2,3-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-pyrrolidin-1-ylethyl)butanamide
• SMILES: Cc1cccc(OCC(=O)c2ccc3c(c2)N(CCCC(=O)NCCN2CCCC2)C(=O)CO3)c1C
• InChI: InChI=1S/C28H35N3O5/c1-20-7-5-8-25(21(20)2)35-18-24(32)22-10-11-26-23(17-22)31(28(34)19-36-26)15-6-9-27(33)29-12-16-30-13-3-4-14-30/h5,7-8,10-11,17H,3-4,6,9,12-16,18-19H2,1-2H3,(H,29,33)
• InChIKey: OQTSJTGJDNINEK-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 88.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.60
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[6-[2-(2,3-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-pyrrolidin-1-ylethyl)butanamide?

The IUPAC name of 4-[6-[2-(2,3-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-pyrrolidin-1-ylethyl)butanamide (CID 46035278) is 4-[6-[2-(2,3-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-pyrrolidin-1-ylethyl)butanamide.

What is the SMILES notation for 4-[6-[2-(2,3-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-pyrrolidin-1-ylethyl)butanamide?

The canonical SMILES for 4-[6-[2-(2,3-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-pyrrolidin-1-ylethyl)butanamide is Cc1cccc(OCC(=O)c2ccc3c(c2)N(CCCC(=O)NCCN2CCCC2)C(=O)CO3)c1C.

What is the InChIKey of 4-[6-[2-(2,3-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-pyrrolidin-1-ylethyl)butanamide?

The InChIKey is OQTSJTGJDNINEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O5/c1-20-7-5-8-25(21(20)2)35-18-24(32)22-10-11-26-23(17-22)31(28(34)19-36-26)15-6-9-27(33)29-12-16-30-13-3-4-14-30/h5,7-8,10-11,17H,3-4,6,9,12-16,18-19H2,1-2H3,(H,29,33).

What are the key properties of 4-[6-[2-(2,3-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-pyrrolidin-1-ylethyl)butanamide?

4-[6-[2-(2,3-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-pyrrolidin-1-ylethyl)butanamide has a molecular weight of 493.60 g/mol, XLogP of 3.28, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[2-(2,3-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-pyrrolidin-1-ylethyl)butanamide is sourced from PubChem (CID 46035278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).