2-[4-(hydroxymethyl)phenyl]-1-[(2S)-2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]ethanone

C21H23N3O2 — CID 95871688

About 2-[4-(hydroxymethyl)phenyl]-1-[(2S)-2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]ethanone

2-[4-(hydroxymethyl)phenyl]-1-[(2S)-2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]ethanone (PubChem CID 95871688) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is 2-[4-(hydroxymethyl)phenyl]-1-[(2S)-2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[4-(hydroxymethyl)phenyl]-1-[(2S)-2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]ethanone
• PubChem CID: 95871688
• Molecular Formula: C21H23N3O2
• Molecular Weight: 349.43 g/mol
• Exact Mass: 349.18
• IUPAC Name: 2-[4-(hydroxymethyl)phenyl]-1-[(2S)-2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]ethanone
• SMILES: Cc1ccc2nc([C@@H]3CCCN3C(=O)Cc3ccc(CO)cc3)[nH]c2c1
• InChI: InChI=1S/C21H23N3O2/c1-14-4-9-17-18(11-14)23-21(22-17)19-3-2-10-24(19)20(26)12-15-5-7-16(13-25)8-6-15/h4-9,11,19,25H,2-3,10,12-13H2,1H3,(H,22,23)/t19-/m0/s1
• InChIKey: XQAIDXDYAJLIRH-IBGZPJMESA-N
• XLogP: 3.27
• TPSA: 69.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	349.43
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[4-(hydroxymethyl)phenyl]-1-[(2S)-2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]ethanone?

The IUPAC name of 2-[4-(hydroxymethyl)phenyl]-1-[(2S)-2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]ethanone (CID 95871688) is 2-[4-(hydroxymethyl)phenyl]-1-[(2S)-2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]ethanone.

What is the SMILES notation for 2-[4-(hydroxymethyl)phenyl]-1-[(2S)-2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]ethanone?

The canonical SMILES for 2-[4-(hydroxymethyl)phenyl]-1-[(2S)-2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]ethanone is Cc1ccc2nc([C@@H]3CCCN3C(=O)Cc3ccc(CO)cc3)[nH]c2c1.

What is the InChIKey of 2-[4-(hydroxymethyl)phenyl]-1-[(2S)-2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]ethanone?

The InChIKey is XQAIDXDYAJLIRH-IBGZPJMESA-N. The full InChI is InChI=1S/C21H23N3O2/c1-14-4-9-17-18(11-14)23-21(22-17)19-3-2-10-24(19)20(26)12-15-5-7-16(13-25)8-6-15/h4-9,11,19,25H,2-3,10,12-13H2,1H3,(H,22,23)/t19-/m0/s1.

What are the key properties of 2-[4-(hydroxymethyl)phenyl]-1-[(2S)-2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]ethanone?

2-[4-(hydroxymethyl)phenyl]-1-[(2S)-2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]ethanone has a molecular weight of 349.43 g/mol, XLogP of 3.27, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(hydroxymethyl)phenyl]-1-[(2S)-2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 95871688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).