[2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-(4-methyl-1,4-diazepan-1-yl)methanone

C35H43Cl2N5O2 — CID 67205754

About [2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-(4-methyl-1,4-diazepan-1-yl)methanone

[2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-(4-methyl-1,4-diazepan-1-yl)methanone (PubChem CID 67205754) has the molecular formula C35H43Cl2N5O2 and a molecular weight of 636.67 g/mol. Its IUPAC name is [2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-(4-methyl-1,4-diazepan-1-yl)methanone.

Molecular Properties

• Compound Name: [2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
• PubChem CID: 67205754
• Molecular Formula: C35H43Cl2N5O2
• Molecular Weight: 636.67 g/mol
• Exact Mass: 635.28
• IUPAC Name: [2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
• SMILES: CCOc1cc(C(C)(C)C)ncc1C1=NC(C)(c2ccc(Cl)cc2)C(C)(c2ccc(Cl)cc2)N1C(=O)N1CCCN(C)CC1
• InChI: InChI=1S/C35H43Cl2N5O2/c1-8-44-29-22-30(33(2,3)4)38-23-28(29)31-39-34(5,24-10-14-26(36)15-11-24)35(6,25-12-16-27(37)17-13-25)42(31)32(43)41-19-9-18-40(7)20-21-41/h10-17,22-23H,8-9,18-21H2,1-7H3
• InChIKey: GJCPNIOWNWQIBQ-UHFFFAOYSA-N
• XLogP: 7.74
• TPSA: 61.27 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.67
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-(4-methyl-1,4-diazepan-1-yl)methanone?

The IUPAC name of [2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-(4-methyl-1,4-diazepan-1-yl)methanone (CID 67205754) is [2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-(4-methyl-1,4-diazepan-1-yl)methanone.

What is the SMILES notation for [2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-(4-methyl-1,4-diazepan-1-yl)methanone?

The canonical SMILES for [2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-(4-methyl-1,4-diazepan-1-yl)methanone is CCOc1cc(C(C)(C)C)ncc1C1=NC(C)(c2ccc(Cl)cc2)C(C)(c2ccc(Cl)cc2)N1C(=O)N1CCCN(C)CC1.

What is the InChIKey of [2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-(4-methyl-1,4-diazepan-1-yl)methanone?

The InChIKey is GJCPNIOWNWQIBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43Cl2N5O2/c1-8-44-29-22-30(33(2,3)4)38-23-28(29)31-39-34(5,24-10-14-26(36)15-11-24)35(6,25-12-16-27(37)17-13-25)42(31)32(43)41-19-9-18-40(7)20-21-41/h10-17,22-23H,8-9,18-21H2,1-7H3.

What are the key properties of [2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-(4-methyl-1,4-diazepan-1-yl)methanone?

[2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-(4-methyl-1,4-diazepan-1-yl)methanone has a molecular weight of 636.67 g/mol, XLogP of 7.74, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-(4-methyl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 67205754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).