N-[4-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetamide

C25H21ClN4O3 — CID 46290587

About N-[4-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetamide

N-[4-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetamide (PubChem CID 46290587) has the molecular formula C25H21ClN4O3 and a molecular weight of 460.92 g/mol. Its IUPAC name is N-[4-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetamide.

Molecular Properties

• Compound Name: N-[4-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetamide
• PubChem CID: 46290587
• Molecular Formula: C25H21ClN4O3
• Molecular Weight: 460.92 g/mol
• Exact Mass: 460.13
• IUPAC Name: N-[4-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetamide
• SMILES: O=C(CN1C(=O)COc2ccc(Cl)cc21)Nc1ccc(CCc2nc3ccccc3[nH]2)cc1
• InChI: InChI=1S/C25H21ClN4O3/c26-17-8-11-22-21(13-17)30(25(32)15-33-22)14-24(31)27-18-9-5-16(6-10-18)7-12-23-28-19-3-1-2-4-20(19)29-23/h1-6,8-11,13H,7,12,14-15H2,(H,27,31)(H,28,29)
• InChIKey: QVGQWHJSUHRTEU-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 87.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.92
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetamide?

The IUPAC name of N-[4-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetamide (CID 46290587) is N-[4-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetamide.

What is the SMILES notation for N-[4-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetamide?

The canonical SMILES for N-[4-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetamide is O=C(CN1C(=O)COc2ccc(Cl)cc21)Nc1ccc(CCc2nc3ccccc3[nH]2)cc1.

What is the InChIKey of N-[4-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetamide?

The InChIKey is QVGQWHJSUHRTEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN4O3/c26-17-8-11-22-21(13-17)30(25(32)15-33-22)14-24(31)27-18-9-5-16(6-10-18)7-12-23-28-19-3-1-2-4-20(19)29-23/h1-6,8-11,13H,7,12,14-15H2,(H,27,31)(H,28,29).

What are the key properties of N-[4-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetamide?

N-[4-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetamide has a molecular weight of 460.92 g/mol, XLogP of 4.37, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetamide is sourced from PubChem (CID 46290587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).