N-[1-(6-bromo-1H-benzimidazol-2-yl)-2-hydroxyethyl]-3-methyl-4-(3-oxomorpholin-4-yl)benzamide

C21H21BrN4O4 — CID 72822095

About N-[1-(6-bromo-1H-benzimidazol-2-yl)-2-hydroxyethyl]-3-methyl-4-(3-oxomorpholin-4-yl)benzamide

N-[1-(6-bromo-1H-benzimidazol-2-yl)-2-hydroxyethyl]-3-methyl-4-(3-oxomorpholin-4-yl)benzamide (PubChem CID 72822095) has the molecular formula C21H21BrN4O4 and a molecular weight of 473.33 g/mol. Its IUPAC name is N-[1-(6-bromo-1H-benzimidazol-2-yl)-2-hydroxyethyl]-3-methyl-4-(3-oxomorpholin-4-yl)benzamide.

Molecular Properties

• Compound Name: N-[1-(6-bromo-1H-benzimidazol-2-yl)-2-hydroxyethyl]-3-methyl-4-(3-oxomorpholin-4-yl)benzamide
• PubChem CID: 72822095
• Molecular Formula: C21H21BrN4O4
• Molecular Weight: 473.33 g/mol
• Exact Mass: 472.07
• IUPAC Name: N-[1-(6-bromo-1H-benzimidazol-2-yl)-2-hydroxyethyl]-3-methyl-4-(3-oxomorpholin-4-yl)benzamide
• SMILES: Cc1cc(C(=O)NC(CO)c2nc3ccc(Br)cc3[nH]2)ccc1N1CCOCC1=O
• InChI: InChI=1S/C21H21BrN4O4/c1-12-8-13(2-5-18(12)26-6-7-30-11-19(26)28)21(29)25-17(10-27)20-23-15-4-3-14(22)9-16(15)24-20/h2-5,8-9,17,27H,6-7,10-11H2,1H3,(H,23,24)(H,25,29)
• InChIKey: HJIYGVBULXETSQ-UHFFFAOYSA-N
• XLogP: 2.46
• TPSA: 107.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.33
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[1-(6-bromo-1H-benzimidazol-2-yl)-2-hydroxyethyl]-3-methyl-4-(3-oxomorpholin-4-yl)benzamide?

The IUPAC name of N-[1-(6-bromo-1H-benzimidazol-2-yl)-2-hydroxyethyl]-3-methyl-4-(3-oxomorpholin-4-yl)benzamide (CID 72822095) is N-[1-(6-bromo-1H-benzimidazol-2-yl)-2-hydroxyethyl]-3-methyl-4-(3-oxomorpholin-4-yl)benzamide.

What is the SMILES notation for N-[1-(6-bromo-1H-benzimidazol-2-yl)-2-hydroxyethyl]-3-methyl-4-(3-oxomorpholin-4-yl)benzamide?

The canonical SMILES for N-[1-(6-bromo-1H-benzimidazol-2-yl)-2-hydroxyethyl]-3-methyl-4-(3-oxomorpholin-4-yl)benzamide is Cc1cc(C(=O)NC(CO)c2nc3ccc(Br)cc3[nH]2)ccc1N1CCOCC1=O.

What is the InChIKey of N-[1-(6-bromo-1H-benzimidazol-2-yl)-2-hydroxyethyl]-3-methyl-4-(3-oxomorpholin-4-yl)benzamide?

The InChIKey is HJIYGVBULXETSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN4O4/c1-12-8-13(2-5-18(12)26-6-7-30-11-19(26)28)21(29)25-17(10-27)20-23-15-4-3-14(22)9-16(15)24-20/h2-5,8-9,17,27H,6-7,10-11H2,1H3,(H,23,24)(H,25,29).

What are the key properties of N-[1-(6-bromo-1H-benzimidazol-2-yl)-2-hydroxyethyl]-3-methyl-4-(3-oxomorpholin-4-yl)benzamide?

N-[1-(6-bromo-1H-benzimidazol-2-yl)-2-hydroxyethyl]-3-methyl-4-(3-oxomorpholin-4-yl)benzamide has a molecular weight of 473.33 g/mol, XLogP of 2.46, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(6-bromo-1H-benzimidazol-2-yl)-2-hydroxyethyl]-3-methyl-4-(3-oxomorpholin-4-yl)benzamide is sourced from PubChem (CID 72822095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).