N-[2-(dimethylamino)ethyl]-4-[6-[2-(4-fluoro-2-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]butanamide

C25H30FN3O5 — CID 42846957

About N-[2-(dimethylamino)ethyl]-4-[6-[2-(4-fluoro-2-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]butanamide

N-[2-(dimethylamino)ethyl]-4-[6-[2-(4-fluoro-2-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]butanamide (PubChem CID 42846957) has the molecular formula C25H30FN3O5 and a molecular weight of 471.53 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-4-[6-[2-(4-fluoro-2-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]butanamide.

Molecular Properties

• Compound Name: N-[2-(dimethylamino)ethyl]-4-[6-[2-(4-fluoro-2-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]butanamide
• PubChem CID: 42846957
• Molecular Formula: C25H30FN3O5
• Molecular Weight: 471.53 g/mol
• Exact Mass: 471.22
• IUPAC Name: N-[2-(dimethylamino)ethyl]-4-[6-[2-(4-fluoro-2-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]butanamide
• SMILES: Cc1cc(F)ccc1OCC(=O)c1ccc2c(c1)N(CCCC(=O)NCCN(C)C)C(=O)CO2
• InChI: InChI=1S/C25H30FN3O5/c1-17-13-19(26)7-9-22(17)33-15-21(30)18-6-8-23-20(14-18)29(25(32)16-34-23)11-4-5-24(31)27-10-12-28(2)3/h6-9,13-14H,4-5,10-12,15-16H2,1-3H3,(H,27,31)
• InChIKey: FCIMACUIKYBIIO-UHFFFAOYSA-N
• XLogP: 2.58
• TPSA: 88.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.53
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-4-[6-[2-(4-fluoro-2-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]butanamide?

The IUPAC name of N-[2-(dimethylamino)ethyl]-4-[6-[2-(4-fluoro-2-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]butanamide (CID 42846957) is N-[2-(dimethylamino)ethyl]-4-[6-[2-(4-fluoro-2-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]butanamide.

What is the SMILES notation for N-[2-(dimethylamino)ethyl]-4-[6-[2-(4-fluoro-2-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]butanamide?

The canonical SMILES for N-[2-(dimethylamino)ethyl]-4-[6-[2-(4-fluoro-2-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]butanamide is Cc1cc(F)ccc1OCC(=O)c1ccc2c(c1)N(CCCC(=O)NCCN(C)C)C(=O)CO2.

What is the InChIKey of N-[2-(dimethylamino)ethyl]-4-[6-[2-(4-fluoro-2-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]butanamide?

The InChIKey is FCIMACUIKYBIIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN3O5/c1-17-13-19(26)7-9-22(17)33-15-21(30)18-6-8-23-20(14-18)29(25(32)16-34-23)11-4-5-24(31)27-10-12-28(2)3/h6-9,13-14H,4-5,10-12,15-16H2,1-3H3,(H,27,31).

What are the key properties of N-[2-(dimethylamino)ethyl]-4-[6-[2-(4-fluoro-2-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]butanamide?

N-[2-(dimethylamino)ethyl]-4-[6-[2-(4-fluoro-2-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]butanamide has a molecular weight of 471.53 g/mol, XLogP of 2.58, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(dimethylamino)ethyl]-4-[6-[2-(4-fluoro-2-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]butanamide is sourced from PubChem (CID 42846957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).