About 3-[2-[1-butyl-6-(2-pyrrolidin-1-ylethoxy)benzimidazol-2-yl]-5-[2-(3-chlorophenyl)ethoxy]phenoxy]-N,N-diethylpropan-1-amine
3-[2-[1-butyl-6-(2-pyrrolidin-1-ylethoxy)benzimidazol-2-yl]-5-[2-(3-chlorophenyl)ethoxy]phenoxy]-N,N-diethylpropan-1-amine (PubChem CID 91179241) has the molecular formula C38H51ClN4O3
and a molecular weight of 647.30 g/mol. Its IUPAC name is 3-[2-[1-butyl-6-(2-pyrrolidin-1-ylethoxy)benzimidazol-2-yl]-5-[2-(3-chlorophenyl)ethoxy]phenoxy]-N,N-diethylpropan-1-amine.
Molecular Properties
| Compound Name | 3-[2-[1-butyl-6-(2-pyrrolidin-1-ylethoxy)benzimidazol-2-yl]-5-[2-(3-chlorophenyl)ethoxy]phenoxy]-N,N-diethylpropan-1-amine |
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| PubChem CID | 91179241 |
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| Molecular Formula | C38H51ClN4O3 |
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| Molecular Weight | 647.30 g/mol |
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| Exact Mass | 646.36 |
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| IUPAC Name | 3-[2-[1-butyl-6-(2-pyrrolidin-1-ylethoxy)benzimidazol-2-yl]-5-[2-(3-chlorophenyl)ethoxy]phenoxy]-N,N-diethylpropan-1-amine |
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| SMILES | CCCCn1c(-c2ccc(OCCc3cccc(Cl)c3)cc2OCCCN(CC)CC)nc2ccc(OCCN3CCCC3)cc21 |
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| InChI | InChI=1S/C38H51ClN4O3/c1-4-7-22-43-36-28-32(45-26-23-42-19-8-9-20-42)15-17-35(36)40-38(43)34-16-14-33(44-25-18-30-12-10-13-31(39)27-30)29-37(34)46-24-11-21-41(5-2)6-3/h10,12-17,27-29H,4-9,11,18-26H2,1-3H3 |
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| InChIKey | CFWMPOVEYFADKH-UHFFFAOYSA-N |
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| XLogP | 8.36 |
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| TPSA | 51.99 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 19 |
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| Heavy Atoms | 46 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 647.30 |
| LogP ≤ 5 | 8.36 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[2-[1-butyl-6-(2-pyrrolidin-1-ylethoxy)benzimidazol-2-yl]-5-[2-(3-chlorophenyl)ethoxy]phenoxy]-N,N-diethylpropan-1-amine?
The IUPAC name of 3-[2-[1-butyl-6-(2-pyrrolidin-1-ylethoxy)benzimidazol-2-yl]-5-[2-(3-chlorophenyl)ethoxy]phenoxy]-N,N-diethylpropan-1-amine (CID 91179241) is 3-[2-[1-butyl-6-(2-pyrrolidin-1-ylethoxy)benzimidazol-2-yl]-5-[2-(3-chlorophenyl)ethoxy]phenoxy]-N,N-diethylpropan-1-amine.
What is the SMILES notation for 3-[2-[1-butyl-6-(2-pyrrolidin-1-ylethoxy)benzimidazol-2-yl]-5-[2-(3-chlorophenyl)ethoxy]phenoxy]-N,N-diethylpropan-1-amine?
The canonical SMILES for 3-[2-[1-butyl-6-(2-pyrrolidin-1-ylethoxy)benzimidazol-2-yl]-5-[2-(3-chlorophenyl)ethoxy]phenoxy]-N,N-diethylpropan-1-amine is CCCCn1c(-c2ccc(OCCc3cccc(Cl)c3)cc2OCCCN(CC)CC)nc2ccc(OCCN3CCCC3)cc21.
What is the InChIKey of 3-[2-[1-butyl-6-(2-pyrrolidin-1-ylethoxy)benzimidazol-2-yl]-5-[2-(3-chlorophenyl)ethoxy]phenoxy]-N,N-diethylpropan-1-amine?
The InChIKey is CFWMPOVEYFADKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H51ClN4O3/c1-4-7-22-43-36-28-32(45-26-23-42-19-8-9-20-42)15-17-35(36)40-38(43)34-16-14-33(44-25-18-30-12-10-13-31(39)27-30)29-37(34)46-24-11-21-41(5-2)6-3/h10,12-17,27-29H,4-9,11,18-26H2,1-3H3.
What are the key properties of 3-[2-[1-butyl-6-(2-pyrrolidin-1-ylethoxy)benzimidazol-2-yl]-5-[2-(3-chlorophenyl)ethoxy]phenoxy]-N,N-diethylpropan-1-amine?
3-[2-[1-butyl-6-(2-pyrrolidin-1-ylethoxy)benzimidazol-2-yl]-5-[2-(3-chlorophenyl)ethoxy]phenoxy]-N,N-diethylpropan-1-amine has a molecular weight of 647.30 g/mol, XLogP of 8.36, 19 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[1-butyl-6-(2-pyrrolidin-1-ylethoxy)benzimidazol-2-yl]-5-[2-(3-chlorophenyl)ethoxy]phenoxy]-N,N-diethylpropan-1-amine is sourced from PubChem (CID 91179241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).