1-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-(2-methoxy-5-methylphenyl)butane-1,4-dione

C24H27N3O3 — CID 51929563

About 1-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-(2-methoxy-5-methylphenyl)butane-1,4-dione

1-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-(2-methoxy-5-methylphenyl)butane-1,4-dione (PubChem CID 51929563) has the molecular formula C24H27N3O3 and a molecular weight of 405.50 g/mol. Its IUPAC name is 1-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-(2-methoxy-5-methylphenyl)butane-1,4-dione.

Molecular Properties

• Compound Name: 1-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-(2-methoxy-5-methylphenyl)butane-1,4-dione
• PubChem CID: 51929563
• Molecular Formula: C24H27N3O3
• Molecular Weight: 405.50 g/mol
• Exact Mass: 405.21
• IUPAC Name: 1-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-(2-methoxy-5-methylphenyl)butane-1,4-dione
• SMILES: COc1ccc(C)cc1C(=O)CCC(=O)N1CCC[C@H](c2nc3ccccc3[nH]2)C1
• InChI: InChI=1S/C24H27N3O3/c1-16-9-11-22(30-2)18(14-16)21(28)10-12-23(29)27-13-5-6-17(15-27)24-25-19-7-3-4-8-20(19)26-24/h3-4,7-9,11,14,17H,5-6,10,12-13,15H2,1-2H3,(H,25,26)/t17-/m0/s1
• InChIKey: WKIKWEFHPAYEIO-KRWDZBQOSA-N
• XLogP: 4.25
• TPSA: 75.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.50
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-(2-methoxy-5-methylphenyl)butane-1,4-dione?

The IUPAC name of 1-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-(2-methoxy-5-methylphenyl)butane-1,4-dione (CID 51929563) is 1-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-(2-methoxy-5-methylphenyl)butane-1,4-dione.

What is the SMILES notation for 1-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-(2-methoxy-5-methylphenyl)butane-1,4-dione?

The canonical SMILES for 1-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-(2-methoxy-5-methylphenyl)butane-1,4-dione is COc1ccc(C)cc1C(=O)CCC(=O)N1CCC[C@H](c2nc3ccccc3[nH]2)C1.

What is the InChIKey of 1-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-(2-methoxy-5-methylphenyl)butane-1,4-dione?

The InChIKey is WKIKWEFHPAYEIO-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H27N3O3/c1-16-9-11-22(30-2)18(14-16)21(28)10-12-23(29)27-13-5-6-17(15-27)24-25-19-7-3-4-8-20(19)26-24/h3-4,7-9,11,14,17H,5-6,10,12-13,15H2,1-2H3,(H,25,26)/t17-/m0/s1.

What are the key properties of 1-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-(2-methoxy-5-methylphenyl)butane-1,4-dione?

1-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-(2-methoxy-5-methylphenyl)butane-1,4-dione has a molecular weight of 405.50 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-(2-methoxy-5-methylphenyl)butane-1,4-dione is sourced from PubChem (CID 51929563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).