2-[4-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]acetaldehyde;hydrochloride

C34H39Cl3N4O3 — CID 87236419

About 2-[4-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]acetaldehyde;hydrochloride

2-[4-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]acetaldehyde;hydrochloride (PubChem CID 87236419) has the molecular formula C34H39Cl3N4O3 and a molecular weight of 658.07 g/mol. Its IUPAC name is 2-[4-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]acetaldehyde;hydrochloride.

Molecular Properties

• Compound Name: 2-[4-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]acetaldehyde;hydrochloride
• PubChem CID: 87236419
• Molecular Formula: C34H39Cl3N4O3
• Molecular Weight: 658.07 g/mol
• Exact Mass: 656.21
• IUPAC Name: 2-[4-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]acetaldehyde;hydrochloride
• SMILES: CCOc1cc(C(C)(C)C)ccc1C1=N[C@@H](c2ccc(Cl)cc2)[C@@H](c2ccc(Cl)cc2)N1C(=O)N1CCN(CC=O)CC1.Cl
• InChI: InChI=1S/C34H38Cl2N4O3.ClH/c1-5-43-29-22-25(34(2,3)4)10-15-28(29)32-37-30(23-6-11-26(35)12-7-23)31(24-8-13-27(36)14-9-24)40(32)33(42)39-18-16-38(17-19-39)20-21-41;/h6-15,21-22,30-31H,5,16-20H2,1-4H3;1H/t30-,31+;/m0./s1
• InChIKey: TZJVEWRIIKOVNX-LBYXUWKHSA-N
• XLogP: 7.59
• TPSA: 65.45 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.07
LogP ≤ 5	7.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]acetaldehyde;hydrochloride?

The IUPAC name of 2-[4-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]acetaldehyde;hydrochloride (CID 87236419) is 2-[4-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]acetaldehyde;hydrochloride.

What is the SMILES notation for 2-[4-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]acetaldehyde;hydrochloride?

The canonical SMILES for 2-[4-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]acetaldehyde;hydrochloride is CCOc1cc(C(C)(C)C)ccc1C1=N[C@@H](c2ccc(Cl)cc2)[C@@H](c2ccc(Cl)cc2)N1C(=O)N1CCN(CC=O)CC1.Cl.

What is the InChIKey of 2-[4-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]acetaldehyde;hydrochloride?

The InChIKey is TZJVEWRIIKOVNX-LBYXUWKHSA-N. The full InChI is InChI=1S/C34H38Cl2N4O3.ClH/c1-5-43-29-22-25(34(2,3)4)10-15-28(29)32-37-30(23-6-11-26(35)12-7-23)31(24-8-13-27(36)14-9-24)40(32)33(42)39-18-16-38(17-19-39)20-21-41;/h6-15,21-22,30-31H,5,16-20H2,1-4H3;1H/t30-,31+;/m0./s1.

What are the key properties of 2-[4-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]acetaldehyde;hydrochloride?

2-[4-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]acetaldehyde;hydrochloride has a molecular weight of 658.07 g/mol, XLogP of 7.59, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]acetaldehyde;hydrochloride is sourced from PubChem (CID 87236419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).