2-[2-[4-[(4S,5R)-2-(4-acetyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)imidazolidine-2-carbonyl]piperazin-1-yl]morpholin-4-yl]acetaldehyde;hydrochloride

C36H42Cl3N5O5 — CID 87846870

About 2-[2-[4-[(4S,5R)-2-(4-acetyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)imidazolidine-2-carbonyl]piperazin-1-yl]morpholin-4-yl]acetaldehyde;hydrochloride

2-[2-[4-[(4S,5R)-2-(4-acetyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)imidazolidine-2-carbonyl]piperazin-1-yl]morpholin-4-yl]acetaldehyde;hydrochloride (PubChem CID 87846870) has the molecular formula C36H42Cl3N5O5 and a molecular weight of 731.12 g/mol. Its IUPAC name is 2-[2-[4-[(4S,5R)-2-(4-acetyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)imidazolidine-2-carbonyl]piperazin-1-yl]morpholin-4-yl]acetaldehyde;hydrochloride.

Molecular Properties

• Compound Name: 2-[2-[4-[(4S,5R)-2-(4-acetyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)imidazolidine-2-carbonyl]piperazin-1-yl]morpholin-4-yl]acetaldehyde;hydrochloride
• PubChem CID: 87846870
• Molecular Formula: C36H42Cl3N5O5
• Molecular Weight: 731.12 g/mol
• Exact Mass: 729.23
• IUPAC Name: 2-[2-[4-[(4S,5R)-2-(4-acetyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)imidazolidine-2-carbonyl]piperazin-1-yl]morpholin-4-yl]acetaldehyde;hydrochloride
• SMILES: CCOc1cc(C(C)=O)ccc1C1(C(=O)N2CCN(C3CN(CC=O)CCO3)CC2)N[C@H](c2ccc(Cl)cc2)[C@H](c2ccc(Cl)cc2)N1.Cl
• InChI: InChI=1S/C36H41Cl2N5O5.ClH/c1-3-47-31-22-27(24(2)45)8-13-30(31)36(35(46)43-16-14-42(15-17-43)32-23-41(18-20-44)19-21-48-32)39-33(25-4-9-28(37)10-5-25)34(40-36)26-6-11-29(38)12-7-26;/h4-13,20,22,32-34,39-40H,3,14-19,21,23H2,1-2H3;1H/t32?,33-,34+,36?
• InChIKey: DJDPOEZJYHEPOV-PQNHDMETSA-N
• XLogP: 4.85
• TPSA: 103.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	731.12
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[2-[4-[(4S,5R)-2-(4-acetyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)imidazolidine-2-carbonyl]piperazin-1-yl]morpholin-4-yl]acetaldehyde;hydrochloride (CID 87846870) is 2-[2-[4-[(4S,5R)-2-(4-acetyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)imidazolidine-2-carbonyl]piperazin-1-yl]morpholin-4-yl]acetaldehyde;hydrochloride.

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

The canonical SMILES for 2-[2-[4-[(4S,5R)-2-(4-acetyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)imidazolidine-2-carbonyl]piperazin-1-yl]morpholin-4-yl]acetaldehyde;hydrochloride is CCOc1cc(C(C)=O)ccc1C1(C(=O)N2CCN(C3CN(CC=O)CCO3)CC2)N[C@H](c2ccc(Cl)cc2)[C@H](c2ccc(Cl)cc2)N1.Cl.

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

The InChIKey is DJDPOEZJYHEPOV-PQNHDMETSA-N. The full InChI is InChI=1S/C36H41Cl2N5O5.ClH/c1-3-47-31-22-27(24(2)45)8-13-30(31)36(35(46)43-16-14-42(15-17-43)32-23-41(18-20-44)19-21-48-32)39-33(25-4-9-28(37)10-5-25)34(40-36)26-6-11-29(38)12-7-26;/h4-13,20,22,32-34,39-40H,3,14-19,21,23H2,1-2H3;1H/t32?,33-,34+,36?;.

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

2-[2-[4-[(4S,5R)-2-(4-acetyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)imidazolidine-2-carbonyl]piperazin-1-yl]morpholin-4-yl]acetaldehyde;hydrochloride has a molecular weight of 731.12 g/mol, XLogP of 4.85, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-[(4S,5R)-2-(4-acetyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)imidazolidine-2-carbonyl]piperazin-1-yl]morpholin-4-yl]acetaldehyde;hydrochloride is sourced from PubChem (CID 87846870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).