3-[(1S)-1-(1,6-dimethylbenzimidazol-2-yl)-2-[1-(2-methylpropanoyl)piperidin-4-yl]ethyl]-1-[4-(4-methoxyphenoxy)phenyl]imidazolidine-2,4-dione

C36H41N5O5 — CID 155556426

About 3-[(1S)-1-(1,6-dimethylbenzimidazol-2-yl)-2-[1-(2-methylpropanoyl)piperidin-4-yl]ethyl]-1-[4-(4-methoxyphenoxy)phenyl]imidazolidine-2,4-dione

3-[(1S)-1-(1,6-dimethylbenzimidazol-2-yl)-2-[1-(2-methylpropanoyl)piperidin-4-yl]ethyl]-1-[4-(4-methoxyphenoxy)phenyl]imidazolidine-2,4-dione (PubChem CID 155556426) has the molecular formula C36H41N5O5 and a molecular weight of 623.75 g/mol. Its IUPAC name is 3-[(1S)-1-(1,6-dimethylbenzimidazol-2-yl)-2-[1-(2-methylpropanoyl)piperidin-4-yl]ethyl]-1-[4-(4-methoxyphenoxy)phenyl]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: 3-[(1S)-1-(1,6-dimethylbenzimidazol-2-yl)-2-[1-(2-methylpropanoyl)piperidin-4-yl]ethyl]-1-[4-(4-methoxyphenoxy)phenyl]imidazolidine-2,4-dione
• PubChem CID: 155556426
• Molecular Formula: C36H41N5O5
• Molecular Weight: 623.75 g/mol
• Exact Mass: 623.31
• IUPAC Name: 3-[(1S)-1-(1,6-dimethylbenzimidazol-2-yl)-2-[1-(2-methylpropanoyl)piperidin-4-yl]ethyl]-1-[4-(4-methoxyphenoxy)phenyl]imidazolidine-2,4-dione
• SMILES: COc1ccc(Oc2ccc(N3CC(=O)N([C@@H](CC4CCN(C(=O)C(C)C)CC4)c4nc5ccc(C)cc5n4C)C3=O)cc2)cc1
• InChI: InChI=1S/C36H41N5O5/c1-23(2)35(43)39-18-16-25(17-19-39)21-32(34-37-30-15-6-24(3)20-31(30)38(34)4)41-33(42)22-40(36(41)44)26-7-9-28(10-8-26)46-29-13-11-27(45-5)12-14-29/h6-15,20,23,25,32H,16-19,21-22H2,1-5H3/t32-/m0/s1
• InChIKey: OEZIIXATUHPTKX-YTTGMZPUSA-N
• XLogP: 6.48
• TPSA: 97.21 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.75
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-(1,6-dimethylbenzimidazol-2-yl)-2-[1-(2-methylpropanoyl)piperidin-4-yl]ethyl]-1-[4-(4-methoxyphenoxy)phenyl]imidazolidine-2,4-dione?

The IUPAC name of 3-[(1S)-1-(1,6-dimethylbenzimidazol-2-yl)-2-[1-(2-methylpropanoyl)piperidin-4-yl]ethyl]-1-[4-(4-methoxyphenoxy)phenyl]imidazolidine-2,4-dione (CID 155556426) is 3-[(1S)-1-(1,6-dimethylbenzimidazol-2-yl)-2-[1-(2-methylpropanoyl)piperidin-4-yl]ethyl]-1-[4-(4-methoxyphenoxy)phenyl]imidazolidine-2,4-dione.

What is the SMILES notation for 3-[(1S)-1-(1,6-dimethylbenzimidazol-2-yl)-2-[1-(2-methylpropanoyl)piperidin-4-yl]ethyl]-1-[4-(4-methoxyphenoxy)phenyl]imidazolidine-2,4-dione?

The canonical SMILES for 3-[(1S)-1-(1,6-dimethylbenzimidazol-2-yl)-2-[1-(2-methylpropanoyl)piperidin-4-yl]ethyl]-1-[4-(4-methoxyphenoxy)phenyl]imidazolidine-2,4-dione is COc1ccc(Oc2ccc(N3CC(=O)N([C@@H](CC4CCN(C(=O)C(C)C)CC4)c4nc5ccc(C)cc5n4C)C3=O)cc2)cc1.

What is the InChIKey of 3-[(1S)-1-(1,6-dimethylbenzimidazol-2-yl)-2-[1-(2-methylpropanoyl)piperidin-4-yl]ethyl]-1-[4-(4-methoxyphenoxy)phenyl]imidazolidine-2,4-dione?

The InChIKey is OEZIIXATUHPTKX-YTTGMZPUSA-N. The full InChI is InChI=1S/C36H41N5O5/c1-23(2)35(43)39-18-16-25(17-19-39)21-32(34-37-30-15-6-24(3)20-31(30)38(34)4)41-33(42)22-40(36(41)44)26-7-9-28(10-8-26)46-29-13-11-27(45-5)12-14-29/h6-15,20,23,25,32H,16-19,21-22H2,1-5H3/t32-/m0/s1.

What are the key properties of 3-[(1S)-1-(1,6-dimethylbenzimidazol-2-yl)-2-[1-(2-methylpropanoyl)piperidin-4-yl]ethyl]-1-[4-(4-methoxyphenoxy)phenyl]imidazolidine-2,4-dione?

3-[(1S)-1-(1,6-dimethylbenzimidazol-2-yl)-2-[1-(2-methylpropanoyl)piperidin-4-yl]ethyl]-1-[4-(4-methoxyphenoxy)phenyl]imidazolidine-2,4-dione has a molecular weight of 623.75 g/mol, XLogP of 6.48, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1S)-1-(1,6-dimethylbenzimidazol-2-yl)-2-[1-(2-methylpropanoyl)piperidin-4-yl]ethyl]-1-[4-(4-methoxyphenoxy)phenyl]imidazolidine-2,4-dione is sourced from PubChem (CID 155556426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).