N-[4-[2-(1-ethylbenzimidazol-2-yl)ethyl]phenyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide

C27H26N4O3 — CID 50765570

About N-[4-[2-(1-ethylbenzimidazol-2-yl)ethyl]phenyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide

N-[4-[2-(1-ethylbenzimidazol-2-yl)ethyl]phenyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide (PubChem CID 50765570) has the molecular formula C27H26N4O3 and a molecular weight of 454.53 g/mol. Its IUPAC name is N-[4-[2-(1-ethylbenzimidazol-2-yl)ethyl]phenyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide.

Molecular Properties

• Compound Name: N-[4-[2-(1-ethylbenzimidazol-2-yl)ethyl]phenyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
• PubChem CID: 50765570
• Molecular Formula: C27H26N4O3
• Molecular Weight: 454.53 g/mol
• Exact Mass: 454.20
• IUPAC Name: N-[4-[2-(1-ethylbenzimidazol-2-yl)ethyl]phenyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
• SMILES: CCn1c(CCc2ccc(NC(=O)CN3C(=O)COc4ccccc43)cc2)nc2ccccc21
• InChI: InChI=1S/C27H26N4O3/c1-2-30-22-8-4-3-7-21(22)29-25(30)16-13-19-11-14-20(15-12-19)28-26(32)17-31-23-9-5-6-10-24(23)34-18-27(31)33/h3-12,14-15H,2,13,16-18H2,1H3,(H,28,32)
• InChIKey: KRJFLEZDSUGRDH-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.53
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[4-[2-(1-ethylbenzimidazol-2-yl)ethyl]phenyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide (CID 50765570) is N-[4-[2-(1-ethylbenzimidazol-2-yl)ethyl]phenyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide.

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

The canonical SMILES for N-[4-[2-(1-ethylbenzimidazol-2-yl)ethyl]phenyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide is CCn1c(CCc2ccc(NC(=O)CN3C(=O)COc4ccccc43)cc2)nc2ccccc21.

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

The InChIKey is KRJFLEZDSUGRDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O3/c1-2-30-22-8-4-3-7-21(22)29-25(30)16-13-19-11-14-20(15-12-19)28-26(32)17-31-23-9-5-6-10-24(23)34-18-27(31)33/h3-12,14-15H,2,13,16-18H2,1H3,(H,28,32).

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

N-[4-[2-(1-ethylbenzimidazol-2-yl)ethyl]phenyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide has a molecular weight of 454.53 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-(1-ethylbenzimidazol-2-yl)ethyl]phenyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide is sourced from PubChem (CID 50765570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).