3-[2-[3-butyl-5-methyl-5,7-bis(2-pyrrolidin-1-ylethoxy)-4H-benzimidazol-2-yl]-5-[2-(4-chlorophenyl)ethoxy]phenoxy]-N,N-diethylpropan-1-amine

C45H66ClN5O4 — CID 142805752

About 3-[2-[3-butyl-5-methyl-5,7-bis(2-pyrrolidin-1-ylethoxy)-4H-benzimidazol-2-yl]-5-[2-(4-chlorophenyl)ethoxy]phenoxy]-N,N-diethylpropan-1-amine

3-[2-[3-butyl-5-methyl-5,7-bis(2-pyrrolidin-1-ylethoxy)-4H-benzimidazol-2-yl]-5-[2-(4-chlorophenyl)ethoxy]phenoxy]-N,N-diethylpropan-1-amine (PubChem CID 142805752) has the molecular formula C45H66ClN5O4 and a molecular weight of 776.51 g/mol. Its IUPAC name is 3-[2-[3-butyl-5-methyl-5,7-bis(2-pyrrolidin-1-ylethoxy)-4H-benzimidazol-2-yl]-5-[2-(4-chlorophenyl)ethoxy]phenoxy]-N,N-diethylpropan-1-amine.

Molecular Properties

• Compound Name: 3-[2-[3-butyl-5-methyl-5,7-bis(2-pyrrolidin-1-ylethoxy)-4H-benzimidazol-2-yl]-5-[2-(4-chlorophenyl)ethoxy]phenoxy]-N,N-diethylpropan-1-amine
• PubChem CID: 142805752
• Molecular Formula: C45H66ClN5O4
• Molecular Weight: 776.51 g/mol
• Exact Mass: 775.48
• IUPAC Name: 3-[2-[3-butyl-5-methyl-5,7-bis(2-pyrrolidin-1-ylethoxy)-4H-benzimidazol-2-yl]-5-[2-(4-chlorophenyl)ethoxy]phenoxy]-N,N-diethylpropan-1-amine
• SMILES: CCCCn1c(-c2ccc(OCCc3ccc(Cl)cc3)cc2OCCCN(CC)CC)nc2c1CC(C)(OCCN1CCCC1)C=C2OCCN1CCCC1
• InChI: InChI=1S/C45H66ClN5O4/c1-5-8-26-51-40-34-45(4,55-32-28-50-23-11-12-24-50)35-42(54-31-27-49-21-9-10-22-49)43(40)47-44(51)39-19-18-38(52-30-20-36-14-16-37(46)17-15-36)33-41(39)53-29-13-25-48(6-2)7-3/h14-19,33,35H,5-13,20-32,34H2,1-4H3
• InChIKey: DWEWSESOXXGWAB-UHFFFAOYSA-N
• XLogP: 8.62
• TPSA: 64.46 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 23
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.51
LogP ≤ 5	8.62
H-Bond Donors ≤ 5	0
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 3-[2-[3-butyl-5-methyl-5,7-bis(2-pyrrolidin-1-ylethoxy)-4H-benzimidazol-2-yl]-5-[2-(4-chlorophenyl)ethoxy]phenoxy]-N,N-diethylpropan-1-amine?

The IUPAC name of 3-[2-[3-butyl-5-methyl-5,7-bis(2-pyrrolidin-1-ylethoxy)-4H-benzimidazol-2-yl]-5-[2-(4-chlorophenyl)ethoxy]phenoxy]-N,N-diethylpropan-1-amine (CID 142805752) is 3-[2-[3-butyl-5-methyl-5,7-bis(2-pyrrolidin-1-ylethoxy)-4H-benzimidazol-2-yl]-5-[2-(4-chlorophenyl)ethoxy]phenoxy]-N,N-diethylpropan-1-amine.

What is the SMILES notation for 3-[2-[3-butyl-5-methyl-5,7-bis(2-pyrrolidin-1-ylethoxy)-4H-benzimidazol-2-yl]-5-[2-(4-chlorophenyl)ethoxy]phenoxy]-N,N-diethylpropan-1-amine?

The canonical SMILES for 3-[2-[3-butyl-5-methyl-5,7-bis(2-pyrrolidin-1-ylethoxy)-4H-benzimidazol-2-yl]-5-[2-(4-chlorophenyl)ethoxy]phenoxy]-N,N-diethylpropan-1-amine is CCCCn1c(-c2ccc(OCCc3ccc(Cl)cc3)cc2OCCCN(CC)CC)nc2c1CC(C)(OCCN1CCCC1)C=C2OCCN1CCCC1.

What is the InChIKey of 3-[2-[3-butyl-5-methyl-5,7-bis(2-pyrrolidin-1-ylethoxy)-4H-benzimidazol-2-yl]-5-[2-(4-chlorophenyl)ethoxy]phenoxy]-N,N-diethylpropan-1-amine?

The InChIKey is DWEWSESOXXGWAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H66ClN5O4/c1-5-8-26-51-40-34-45(4,55-32-28-50-23-11-12-24-50)35-42(54-31-27-49-21-9-10-22-49)43(40)47-44(51)39-19-18-38(52-30-20-36-14-16-37(46)17-15-36)33-41(39)53-29-13-25-48(6-2)7-3/h14-19,33,35H,5-13,20-32,34H2,1-4H3.

What are the key properties of 3-[2-[3-butyl-5-methyl-5,7-bis(2-pyrrolidin-1-ylethoxy)-4H-benzimidazol-2-yl]-5-[2-(4-chlorophenyl)ethoxy]phenoxy]-N,N-diethylpropan-1-amine?

3-[2-[3-butyl-5-methyl-5,7-bis(2-pyrrolidin-1-ylethoxy)-4H-benzimidazol-2-yl]-5-[2-(4-chlorophenyl)ethoxy]phenoxy]-N,N-diethylpropan-1-amine has a molecular weight of 776.51 g/mol, XLogP of 8.62, 23 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[3-butyl-5-methyl-5,7-bis(2-pyrrolidin-1-ylethoxy)-4H-benzimidazol-2-yl]-5-[2-(4-chlorophenyl)ethoxy]phenoxy]-N,N-diethylpropan-1-amine is sourced from PubChem (CID 142805752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).