3-[3-[3-[[4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]phenyl]methyl]-2-iminobenzimidazol-1-yl]propoxy]benzoic acid

C43H48ClN5O3 — CID 46241210

About 3-[3-[3-[[4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]phenyl]methyl]-2-iminobenzimidazol-1-yl]propoxy]benzoic acid

3-[3-[3-[[4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]phenyl]methyl]-2-iminobenzimidazol-1-yl]propoxy]benzoic acid (PubChem CID 46241210) has the molecular formula C43H48ClN5O3 and a molecular weight of 718.34 g/mol. Its IUPAC name is 3-[3-[3-[[4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]phenyl]methyl]-2-iminobenzimidazol-1-yl]propoxy]benzoic acid.

Molecular Properties

• Compound Name: 3-[3-[3-[[4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]phenyl]methyl]-2-iminobenzimidazol-1-yl]propoxy]benzoic acid
• PubChem CID: 46241210
• Molecular Formula: C43H48ClN5O3
• Molecular Weight: 718.34 g/mol
• Exact Mass: 717.34
• IUPAC Name: 3-[3-[3-[[4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]phenyl]methyl]-2-iminobenzimidazol-1-yl]propoxy]benzoic acid
• SMILES: [H]/N=c1\n(CCCOc2cccc(C(=O)O)c2)c2ccccc2n1Cc1ccc(N2CCN(CC3=C(c4ccc(Cl)cc4)CCC(C)(C)C3)CC2)cc1
• InChI: InChI=1S/C43H48ClN5O3/c1-43(2)20-19-38(32-13-15-35(44)16-14-32)34(28-43)30-46-22-24-47(25-23-46)36-17-11-31(12-18-36)29-49-40-10-4-3-9-39(40)48(42(49)45)21-6-26-52-37-8-5-7-33(27-37)41(50)51/h3-5,7-18,27,45H,6,19-26,28-30H2,1-2H3,(H,50,51)/b45-42+
• InChIKey: SBMCULILBTWNSL-NYHNVNJYSA-N
• XLogP: 8.58
• TPSA: 86.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.34
LogP ≤ 5	8.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-[[4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]phenyl]methyl]-2-iminobenzimidazol-1-yl]propoxy]benzoic acid?

The IUPAC name of 3-[3-[3-[[4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]phenyl]methyl]-2-iminobenzimidazol-1-yl]propoxy]benzoic acid (CID 46241210) is 3-[3-[3-[[4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]phenyl]methyl]-2-iminobenzimidazol-1-yl]propoxy]benzoic acid.

What is the SMILES notation for 3-[3-[3-[[4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]phenyl]methyl]-2-iminobenzimidazol-1-yl]propoxy]benzoic acid?

The canonical SMILES for 3-[3-[3-[[4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]phenyl]methyl]-2-iminobenzimidazol-1-yl]propoxy]benzoic acid is [H]/N=c1\n(CCCOc2cccc(C(=O)O)c2)c2ccccc2n1Cc1ccc(N2CCN(CC3=C(c4ccc(Cl)cc4)CCC(C)(C)C3)CC2)cc1.

What is the InChIKey of 3-[3-[3-[[4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]phenyl]methyl]-2-iminobenzimidazol-1-yl]propoxy]benzoic acid?

The InChIKey is SBMCULILBTWNSL-NYHNVNJYSA-N. The full InChI is InChI=1S/C43H48ClN5O3/c1-43(2)20-19-38(32-13-15-35(44)16-14-32)34(28-43)30-46-22-24-47(25-23-46)36-17-11-31(12-18-36)29-49-40-10-4-3-9-39(40)48(42(49)45)21-6-26-52-37-8-5-7-33(27-37)41(50)51/h3-5,7-18,27,45H,6,19-26,28-30H2,1-2H3,(H,50,51)/b45-42+.

What are the key properties of 3-[3-[3-[[4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]phenyl]methyl]-2-iminobenzimidazol-1-yl]propoxy]benzoic acid?

3-[3-[3-[[4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]phenyl]methyl]-2-iminobenzimidazol-1-yl]propoxy]benzoic acid has a molecular weight of 718.34 g/mol, XLogP of 8.58, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[3-[[4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]phenyl]methyl]-2-iminobenzimidazol-1-yl]propoxy]benzoic acid is sourced from PubChem (CID 46241210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).