3-[2-[1-butyl-4,6-bis(2-pyrrolidin-1-ylethoxy)benzimidazol-2-yl]-5-[2-(4-chlorophenyl)ethoxy]phenoxy]-N,N-diethylpropan-1-amine

C44H62ClN5O4 — CID 59699389

About 3-[2-[1-butyl-4,6-bis(2-pyrrolidin-1-ylethoxy)benzimidazol-2-yl]-5-[2-(4-chlorophenyl)ethoxy]phenoxy]-N,N-diethylpropan-1-amine

3-[2-[1-butyl-4,6-bis(2-pyrrolidin-1-ylethoxy)benzimidazol-2-yl]-5-[2-(4-chlorophenyl)ethoxy]phenoxy]-N,N-diethylpropan-1-amine (PubChem CID 59699389) has the molecular formula C44H62ClN5O4 and a molecular weight of 760.46 g/mol. Its IUPAC name is 3-[2-[1-butyl-4,6-bis(2-pyrrolidin-1-ylethoxy)benzimidazol-2-yl]-5-[2-(4-chlorophenyl)ethoxy]phenoxy]-N,N-diethylpropan-1-amine.

Molecular Properties

• Compound Name: 3-[2-[1-butyl-4,6-bis(2-pyrrolidin-1-ylethoxy)benzimidazol-2-yl]-5-[2-(4-chlorophenyl)ethoxy]phenoxy]-N,N-diethylpropan-1-amine
• PubChem CID: 59699389
• Molecular Formula: C44H62ClN5O4
• Molecular Weight: 760.46 g/mol
• Exact Mass: 759.45
• IUPAC Name: 3-[2-[1-butyl-4,6-bis(2-pyrrolidin-1-ylethoxy)benzimidazol-2-yl]-5-[2-(4-chlorophenyl)ethoxy]phenoxy]-N,N-diethylpropan-1-amine
• SMILES: CCCCn1c(-c2ccc(OCCc3ccc(Cl)cc3)cc2OCCCN(CC)CC)nc2c(OCCN3CCCC3)cc(OCCN3CCCC3)cc21
• InChI: InChI=1S/C44H62ClN5O4/c1-4-7-25-50-40-32-38(52-30-26-48-20-8-9-21-48)34-42(54-31-27-49-22-10-11-23-49)43(40)46-44(50)39-18-17-37(51-29-19-35-13-15-36(45)16-14-35)33-41(39)53-28-12-24-47(5-2)6-3/h13-18,32-34H,4-12,19-31H2,1-3H3
• InChIKey: WAUHWHINPYXGJB-UHFFFAOYSA-N
• XLogP: 8.84
• TPSA: 64.46 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 23
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.46
LogP ≤ 5	8.84
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-[1-butyl-4,6-bis(2-pyrrolidin-1-ylethoxy)benzimidazol-2-yl]-5-[2-(4-chlorophenyl)ethoxy]phenoxy]-N,N-diethylpropan-1-amine?

The IUPAC name of 3-[2-[1-butyl-4,6-bis(2-pyrrolidin-1-ylethoxy)benzimidazol-2-yl]-5-[2-(4-chlorophenyl)ethoxy]phenoxy]-N,N-diethylpropan-1-amine (CID 59699389) is 3-[2-[1-butyl-4,6-bis(2-pyrrolidin-1-ylethoxy)benzimidazol-2-yl]-5-[2-(4-chlorophenyl)ethoxy]phenoxy]-N,N-diethylpropan-1-amine.

What is the SMILES notation for 3-[2-[1-butyl-4,6-bis(2-pyrrolidin-1-ylethoxy)benzimidazol-2-yl]-5-[2-(4-chlorophenyl)ethoxy]phenoxy]-N,N-diethylpropan-1-amine?

The canonical SMILES for 3-[2-[1-butyl-4,6-bis(2-pyrrolidin-1-ylethoxy)benzimidazol-2-yl]-5-[2-(4-chlorophenyl)ethoxy]phenoxy]-N,N-diethylpropan-1-amine is CCCCn1c(-c2ccc(OCCc3ccc(Cl)cc3)cc2OCCCN(CC)CC)nc2c(OCCN3CCCC3)cc(OCCN3CCCC3)cc21.

What is the InChIKey of 3-[2-[1-butyl-4,6-bis(2-pyrrolidin-1-ylethoxy)benzimidazol-2-yl]-5-[2-(4-chlorophenyl)ethoxy]phenoxy]-N,N-diethylpropan-1-amine?

The InChIKey is WAUHWHINPYXGJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H62ClN5O4/c1-4-7-25-50-40-32-38(52-30-26-48-20-8-9-21-48)34-42(54-31-27-49-22-10-11-23-49)43(40)46-44(50)39-18-17-37(51-29-19-35-13-15-36(45)16-14-35)33-41(39)53-28-12-24-47(5-2)6-3/h13-18,32-34H,4-12,19-31H2,1-3H3.

What are the key properties of 3-[2-[1-butyl-4,6-bis(2-pyrrolidin-1-ylethoxy)benzimidazol-2-yl]-5-[2-(4-chlorophenyl)ethoxy]phenoxy]-N,N-diethylpropan-1-amine?

3-[2-[1-butyl-4,6-bis(2-pyrrolidin-1-ylethoxy)benzimidazol-2-yl]-5-[2-(4-chlorophenyl)ethoxy]phenoxy]-N,N-diethylpropan-1-amine has a molecular weight of 760.46 g/mol, XLogP of 8.84, 23 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[1-butyl-4,6-bis(2-pyrrolidin-1-ylethoxy)benzimidazol-2-yl]-5-[2-(4-chlorophenyl)ethoxy]phenoxy]-N,N-diethylpropan-1-amine is sourced from PubChem (CID 59699389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).