2-[4-[[2-butyl-4-chloro-5-[[[3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-2-pyridinyl]amino]methyl]imidazol-1-yl]methyl]phenyl]benzoic acid

C41H47ClN6O4 — CID 139749929

About 2-[4-[[2-butyl-4-chloro-5-[[[3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-2-pyridinyl]amino]methyl]imidazol-1-yl]methyl]phenyl]benzoic acid

2-[4-[[2-butyl-4-chloro-5-[[[3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-2-pyridinyl]amino]methyl]imidazol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 139749929) has the molecular formula C41H47ClN6O4 and a molecular weight of 723.32 g/mol. Its IUPAC name is 2-[4-[[2-butyl-4-chloro-5-[[[3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-2-pyridinyl]amino]methyl]imidazol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[4-[[2-butyl-4-chloro-5-[[[3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-2-pyridinyl]amino]methyl]imidazol-1-yl]methyl]phenyl]benzoic acid
• PubChem CID: 139749929
• Molecular Formula: C41H47ClN6O4
• Molecular Weight: 723.32 g/mol
• Exact Mass: 722.33
• IUPAC Name: 2-[4-[[2-butyl-4-chloro-5-[[[3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-2-pyridinyl]amino]methyl]imidazol-1-yl]methyl]phenyl]benzoic acid
• SMILES: CCCCc1nc(Cl)c(CNc2ncccc2OCCCN2CCN(c3ccccc3OC)CC2)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
• InChI: InChI=1S/C41H47ClN6O4/c1-3-4-16-38-45-39(42)35(48(38)29-30-17-19-31(20-18-30)32-11-5-6-12-33(32)41(49)50)28-44-40-37(15-9-21-43-40)52-27-10-22-46-23-25-47(26-24-46)34-13-7-8-14-36(34)51-2/h5-9,11-15,17-21H,3-4,10,16,22-29H2,1-2H3,(H,43,44)(H,49,50)
• InChIKey: QOWPXVKSVBKIDU-UHFFFAOYSA-N
• XLogP: 7.90
• TPSA: 104.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.32
LogP ≤ 5	7.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-butyl-4-chloro-5-[[[3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-2-pyridinyl]amino]methyl]imidazol-1-yl]methyl]phenyl]benzoic acid?

The IUPAC name of 2-[4-[[2-butyl-4-chloro-5-[[[3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-2-pyridinyl]amino]methyl]imidazol-1-yl]methyl]phenyl]benzoic acid (CID 139749929) is 2-[4-[[2-butyl-4-chloro-5-[[[3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-2-pyridinyl]amino]methyl]imidazol-1-yl]methyl]phenyl]benzoic acid.

What is the SMILES notation for 2-[4-[[2-butyl-4-chloro-5-[[[3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-2-pyridinyl]amino]methyl]imidazol-1-yl]methyl]phenyl]benzoic acid?

The canonical SMILES for 2-[4-[[2-butyl-4-chloro-5-[[[3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-2-pyridinyl]amino]methyl]imidazol-1-yl]methyl]phenyl]benzoic acid is CCCCc1nc(Cl)c(CNc2ncccc2OCCCN2CCN(c3ccccc3OC)CC2)n1Cc1ccc(-c2ccccc2C(=O)O)cc1.

What is the InChIKey of 2-[4-[[2-butyl-4-chloro-5-[[[3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-2-pyridinyl]amino]methyl]imidazol-1-yl]methyl]phenyl]benzoic acid?

The InChIKey is QOWPXVKSVBKIDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H47ClN6O4/c1-3-4-16-38-45-39(42)35(48(38)29-30-17-19-31(20-18-30)32-11-5-6-12-33(32)41(49)50)28-44-40-37(15-9-21-43-40)52-27-10-22-46-23-25-47(26-24-46)34-13-7-8-14-36(34)51-2/h5-9,11-15,17-21H,3-4,10,16,22-29H2,1-2H3,(H,43,44)(H,49,50).

What are the key properties of 2-[4-[[2-butyl-4-chloro-5-[[[3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-2-pyridinyl]amino]methyl]imidazol-1-yl]methyl]phenyl]benzoic acid?

2-[4-[[2-butyl-4-chloro-5-[[[3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-2-pyridinyl]amino]methyl]imidazol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 723.32 g/mol, XLogP of 7.90, 17 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[2-butyl-4-chloro-5-[[[3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-2-pyridinyl]amino]methyl]imidazol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 139749929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).