2-[2,4-bis[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]-1-butyl-6-(4-tert-butylphenoxy)benzimidazole

C41H56N4O3 — CID 59699131

IUPAC2-[2,4-bis[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]-1-butyl-6-(4-tert-butylphenoxy)benzimidazole
SMILESCCCCn1c(-c2ccc(OCCC3CCCN3C)cc2OCCC2CCCN2C)nc2ccc(Oc3ccc(C(C)(C)C)cc3)cc21
InChIInChI=1S/C41H56N4O3/c1-7-8-25-45-38-28-35(48-33-15-13-30(14-16-33)41(2,3)4)18-20-37(38)42-40(45)36-19-17-34(46-26-21-31-11-9-23-43(31)5)29-39(36)47-27-22-32-12-10-24-44(32)6/h13-20,28-29,31-32H,7-12,21-27H2,1-6H3
InChIKeyVQNHPYDLZAHURE-UHFFFAOYSA-N
MW652.92 g/mol
LogP9.32
Rot. Bonds14

About 2-[2,4-bis[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]-1-butyl-6-(4-tert-butylphenoxy)benzimidazole

2-[2,4-bis[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]-1-butyl-6-(4-tert-butylphenoxy)benzimidazole (PubChem CID 59699131) has the molecular formula C41H56N4O3 and a molecular weight of 652.92 g/mol. Its IUPAC name is 2-[2,4-bis[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]-1-butyl-6-(4-tert-butylphenoxy)benzimidazole.

Molecular Properties

Compound Name2-[2,4-bis[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]-1-butyl-6-(4-tert-butylphenoxy)benzimidazole
PubChem CID59699131
Molecular FormulaC41H56N4O3
Molecular Weight652.92 g/mol
Exact Mass652.44
IUPAC Name2-[2,4-bis[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]-1-butyl-6-(4-tert-butylphenoxy)benzimidazole
SMILESCCCCn1c(-c2ccc(OCCC3CCCN3C)cc2OCCC2CCCN2C)nc2ccc(Oc3ccc(C(C)(C)C)cc3)cc21
InChIInChI=1S/C41H56N4O3/c1-7-8-25-45-38-28-35(48-33-15-13-30(14-16-33)41(2,3)4)18-20-37(38)42-40(45)36-19-17-34(46-26-21-31-11-9-23-43(31)5)29-39(36)47-27-22-32-12-10-24-44(32)6/h13-20,28-29,31-32H,7-12,21-27H2,1-6H3
InChIKeyVQNHPYDLZAHURE-UHFFFAOYSA-N
XLogP9.32
TPSA51.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.92
LogP ≤ 59.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[2-[1-butyl-6-(4-tert-butylphenoxy)benzimidazol-2-yl]-5-[2-(4-chlorophenyl)ethoxy]phenoxy]-N,N-diethylpropan-1-amine
CID 59699216
1-butyl-2-[3-(4-tert-butylphenoxy)phenyl]-6-(2-pyrrolidin-1-ylethoxy)benzimidazole
CID 59699057
4-[2-[3-butyl-2-[3-(4-tert-butylphenoxy)phenyl]benzimidazol-5-yl]oxyethyl]morpholine
CID 59699191
4,6-bis[2-(azepan-1-yl)ethoxy]-1-butyl-2-[3-(4-tert-butylphenoxy)phenyl]benzimidazole
CID 59698902
1-butyl-2-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]-2-(2-pyrrolidin-1-ylethoxy)phenyl]-4,6-bis(2-pyrrolidin-1-ylethoxy)benzimidazole
CID 59699048
2-[3-(4-butoxyphenoxy)phenyl]-1-butyl-6-(2-piperazin-1-ylethoxy)benzimidazole
CID 59699006
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
1-butyl-2-[3-(4-phenylphenoxy)phenyl]-6-(2-piperazin-1-ylethoxy)benzimidazole
CID 59699427
3-[2-[2-butoxy-4-[4-fluoro-3-(trifluoromethyl)phenoxy]phenyl]-3-butyl-7-[3-(diethylamino)propoxy]benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine
CID 70838291
3-[3-butyl-2-[4-(3-fluorophenoxy)phenyl]benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine
CID 141074176
4-[4-[3-[1-butyl-6-(2-piperazin-1-ylethoxy)benzimidazol-2-yl]phenoxy]phenyl]benzonitrile
CID 66977278
1-butyl-2-[4-(3-chlorophenoxy)phenyl]-4,6-bis(2-pyrrolidin-1-ylethoxy)benzimidazole
CID 59699205

Frequently Asked Questions

What is the IUPAC name of 2-[2,4-bis[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]-1-butyl-6-(4-tert-butylphenoxy)benzimidazole?
The IUPAC name of 2-[2,4-bis[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]-1-butyl-6-(4-tert-butylphenoxy)benzimidazole (CID 59699131) is 2-[2,4-bis[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]-1-butyl-6-(4-tert-butylphenoxy)benzimidazole.
What is the SMILES notation for 2-[2,4-bis[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]-1-butyl-6-(4-tert-butylphenoxy)benzimidazole?
The canonical SMILES for 2-[2,4-bis[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]-1-butyl-6-(4-tert-butylphenoxy)benzimidazole is CCCCn1c(-c2ccc(OCCC3CCCN3C)cc2OCCC2CCCN2C)nc2ccc(Oc3ccc(C(C)(C)C)cc3)cc21.
What is the InChIKey of 2-[2,4-bis[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]-1-butyl-6-(4-tert-butylphenoxy)benzimidazole?
The InChIKey is VQNHPYDLZAHURE-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H56N4O3/c1-7-8-25-45-38-28-35(48-33-15-13-30(14-16-33)41(2,3)4)18-20-37(38)42-40(45)36-19-17-34(46-26-21-31-11-9-23-43(31)5)29-39(36)47-27-22-32-12-10-24-44(32)6/h13-20,28-29,31-32H,7-12,21-27H2,1-6H3.
What are the key properties of 2-[2,4-bis[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]-1-butyl-6-(4-tert-butylphenoxy)benzimidazole?
2-[2,4-bis[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]-1-butyl-6-(4-tert-butylphenoxy)benzimidazole has a molecular weight of 652.92 g/mol, XLogP of 9.32, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4-bis[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]-1-butyl-6-(4-tert-butylphenoxy)benzimidazole is sourced from PubChem (CID 59699131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).