2-[1-(cyclopropanecarbonyl)-3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid

C20H25N3O4 — CID 162800056

About 2-[1-(cyclopropanecarbonyl)-3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid

2-[1-(cyclopropanecarbonyl)-3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid (PubChem CID 162800056) has the molecular formula C20H25N3O4 and a molecular weight of 371.44 g/mol. Its IUPAC name is 2-[1-(cyclopropanecarbonyl)-3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[1-(cyclopropanecarbonyl)-3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid
• PubChem CID: 162800056
• Molecular Formula: C20H25N3O4
• Molecular Weight: 371.44 g/mol
• Exact Mass: 371.18
• IUPAC Name: 2-[1-(cyclopropanecarbonyl)-3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid
• SMILES: COc1ccc2nc(CC3CN(C(=O)C4CC4)CCC3CC(=O)O)[nH]c2c1
• InChI: InChI=1S/C20H25N3O4/c1-27-15-4-5-16-17(10-15)22-18(21-16)8-14-11-23(20(26)12-2-3-12)7-6-13(14)9-19(24)25/h4-5,10,12-14H,2-3,6-9,11H2,1H3,(H,21,22)(H,24,25)
• InChIKey: FFMDPHBSOGMMHO-UHFFFAOYSA-N
• XLogP: 2.46
• TPSA: 95.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	371.44
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[1-(cyclopropanecarbonyl)-3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid?

The IUPAC name of 2-[1-(cyclopropanecarbonyl)-3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid (CID 162800056) is 2-[1-(cyclopropanecarbonyl)-3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid.

What is the SMILES notation for 2-[1-(cyclopropanecarbonyl)-3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid?

The canonical SMILES for 2-[1-(cyclopropanecarbonyl)-3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid is COc1ccc2nc(CC3CN(C(=O)C4CC4)CCC3CC(=O)O)[nH]c2c1.

What is the InChIKey of 2-[1-(cyclopropanecarbonyl)-3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid?

The InChIKey is FFMDPHBSOGMMHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4/c1-27-15-4-5-16-17(10-15)22-18(21-16)8-14-11-23(20(26)12-2-3-12)7-6-13(14)9-19(24)25/h4-5,10,12-14H,2-3,6-9,11H2,1H3,(H,21,22)(H,24,25).

What are the key properties of 2-[1-(cyclopropanecarbonyl)-3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid?

2-[1-(cyclopropanecarbonyl)-3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid has a molecular weight of 371.44 g/mol, XLogP of 2.46, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(cyclopropanecarbonyl)-3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 162800056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).