tert-butyl N-[2-[2-[6-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-(oxan-4-yl)benzimidazol-1-yl]ethoxy]ethyl]carbamate

C28H38N4O5 — CID 176893483

About tert-butyl N-[2-[2-[6-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-(oxan-4-yl)benzimidazol-1-yl]ethoxy]ethyl]carbamate

tert-butyl N-[2-[2-[6-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-(oxan-4-yl)benzimidazol-1-yl]ethoxy]ethyl]carbamate (PubChem CID 176893483) has the molecular formula C28H38N4O5 and a molecular weight of 510.64 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[6-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-(oxan-4-yl)benzimidazol-1-yl]ethoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[2-[6-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-(oxan-4-yl)benzimidazol-1-yl]ethoxy]ethyl]carbamate
• PubChem CID: 176893483
• Molecular Formula: C28H38N4O5
• Molecular Weight: 510.64 g/mol
• Exact Mass: 510.28
• IUPAC Name: tert-butyl N-[2-[2-[6-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-(oxan-4-yl)benzimidazol-1-yl]ethoxy]ethyl]carbamate
• SMILES: Cc1cc(-c2ccc3nc(C4CCOCC4)n(CCOCCNC(=O)OC(C)(C)C)c3c2)cn(C)c1=O
• InChI: InChI=1S/C28H38N4O5/c1-19-16-22(18-31(5)26(19)33)21-6-7-23-24(17-21)32(25(30-23)20-8-12-35-13-9-20)11-15-36-14-10-29-27(34)37-28(2,3)4/h6-7,16-18,20H,8-15H2,1-5H3,(H,29,34)
• InChIKey: ATSZONSRFCCEMD-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 96.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.64
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[6-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-(oxan-4-yl)benzimidazol-1-yl]ethoxy]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[2-[6-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-(oxan-4-yl)benzimidazol-1-yl]ethoxy]ethyl]carbamate (CID 176893483) is tert-butyl N-[2-[2-[6-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-(oxan-4-yl)benzimidazol-1-yl]ethoxy]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[2-[6-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-(oxan-4-yl)benzimidazol-1-yl]ethoxy]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[2-[6-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-(oxan-4-yl)benzimidazol-1-yl]ethoxy]ethyl]carbamate is Cc1cc(-c2ccc3nc(C4CCOCC4)n(CCOCCNC(=O)OC(C)(C)C)c3c2)cn(C)c1=O.

What is the InChIKey of tert-butyl N-[2-[2-[6-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-(oxan-4-yl)benzimidazol-1-yl]ethoxy]ethyl]carbamate?

The InChIKey is ATSZONSRFCCEMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N4O5/c1-19-16-22(18-31(5)26(19)33)21-6-7-23-24(17-21)32(25(30-23)20-8-12-35-13-9-20)11-15-36-14-10-29-27(34)37-28(2,3)4/h6-7,16-18,20H,8-15H2,1-5H3,(H,29,34).

What are the key properties of tert-butyl N-[2-[2-[6-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-(oxan-4-yl)benzimidazol-1-yl]ethoxy]ethyl]carbamate?

tert-butyl N-[2-[2-[6-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-(oxan-4-yl)benzimidazol-1-yl]ethoxy]ethyl]carbamate has a molecular weight of 510.64 g/mol, XLogP of 4.15, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[2-[6-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-(oxan-4-yl)benzimidazol-1-yl]ethoxy]ethyl]carbamate is sourced from PubChem (CID 176893483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).