4-[4-[3-[1-butyl-6-(2-piperazin-1-ylethoxy)benzimidazol-2-yl]phenoxy]phenyl]benzonitrile

C36H37N5O2 — CID 66977278

IUPAC4-[4-[3-[1-butyl-6-(2-piperazin-1-ylethoxy)benzimidazol-2-yl]phenoxy]phenyl]benzonitrile
SMILESCCCCn1c(-c2cccc(Oc3ccc(-c4ccc(C#N)cc4)cc3)c2)nc2ccc(OCCN3CCNCC3)cc21
InChIInChI=1S/C36H37N5O2/c1-2-3-19-41-35-25-32(42-23-22-40-20-17-38-18-21-40)15-16-34(35)39-36(41)30-5-4-6-33(24-30)43-31-13-11-29(12-14-31)28-9-7-27(26-37)8-10-28/h4-16,24-25,38H,2-3,17-23H2,1H3
InChIKeyXDVLUUNKPDREPQ-UHFFFAOYSA-N
MW571.73 g/mol
LogP7.12
Rot. Bonds11

About 4-[4-[3-[1-butyl-6-(2-piperazin-1-ylethoxy)benzimidazol-2-yl]phenoxy]phenyl]benzonitrile

4-[4-[3-[1-butyl-6-(2-piperazin-1-ylethoxy)benzimidazol-2-yl]phenoxy]phenyl]benzonitrile (PubChem CID 66977278) has the molecular formula C36H37N5O2 and a molecular weight of 571.73 g/mol. Its IUPAC name is 4-[4-[3-[1-butyl-6-(2-piperazin-1-ylethoxy)benzimidazol-2-yl]phenoxy]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[3-[1-butyl-6-(2-piperazin-1-ylethoxy)benzimidazol-2-yl]phenoxy]phenyl]benzonitrile
PubChem CID66977278
Molecular FormulaC36H37N5O2
Molecular Weight571.73 g/mol
Exact Mass571.29
IUPAC Name4-[4-[3-[1-butyl-6-(2-piperazin-1-ylethoxy)benzimidazol-2-yl]phenoxy]phenyl]benzonitrile
SMILESCCCCn1c(-c2cccc(Oc3ccc(-c4ccc(C#N)cc4)cc3)c2)nc2ccc(OCCN3CCNCC3)cc21
InChIInChI=1S/C36H37N5O2/c1-2-3-19-41-35-25-32(42-23-22-40-20-17-38-18-21-40)15-16-34(35)39-36(41)30-5-4-6-33(24-30)43-31-13-11-29(12-14-31)28-9-7-27(26-37)8-10-28/h4-16,24-25,38H,2-3,17-23H2,1H3
InChIKeyXDVLUUNKPDREPQ-UHFFFAOYSA-N
XLogP7.12
TPSA75.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.73
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[3-(4-butoxyphenoxy)phenyl]-1-butyl-6-(2-piperazin-1-ylethoxy)benzimidazole
CID 59699006
1-butyl-2-[3-(4-phenylphenoxy)phenyl]-6-(2-piperazin-1-ylethoxy)benzimidazole
CID 59699427
1-butyl-2-[3-(3,5-dichlorophenoxy)phenyl]-6-(2-piperazin-1-ylethoxy)benzimidazole
CID 59698951
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-6-[2-(4-chlorophenyl)ethoxy]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzimidazole
CID 59699119
3-[3-butyl-2-[4-(3-fluorophenoxy)phenyl]benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine
CID 141074176
1-butyl-2-[4-(3-chlorophenoxy)phenyl]-4,6-bis(2-pyrrolidin-1-ylethoxy)benzimidazole
CID 59699205
3-butyl-2-(4-fluorophenyl)benzimidazole-5-carbonitrile
CID 44543222
4-(1-butyl-6-propylsulfanylbenzimidazol-2-yl)benzonitrile
CID 134083974
1-butyl-2-[4-[2-(4-chlorophenyl)ethoxy]phenyl]-6-piperidin-4-yloxybenzimidazole
CID 59699143

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[1-butyl-6-(2-piperazin-1-ylethoxy)benzimidazol-2-yl]phenoxy]phenyl]benzonitrile?
The IUPAC name of 4-[4-[3-[1-butyl-6-(2-piperazin-1-ylethoxy)benzimidazol-2-yl]phenoxy]phenyl]benzonitrile (CID 66977278) is 4-[4-[3-[1-butyl-6-(2-piperazin-1-ylethoxy)benzimidazol-2-yl]phenoxy]phenyl]benzonitrile.
What is the SMILES notation for 4-[4-[3-[1-butyl-6-(2-piperazin-1-ylethoxy)benzimidazol-2-yl]phenoxy]phenyl]benzonitrile?
The canonical SMILES for 4-[4-[3-[1-butyl-6-(2-piperazin-1-ylethoxy)benzimidazol-2-yl]phenoxy]phenyl]benzonitrile is CCCCn1c(-c2cccc(Oc3ccc(-c4ccc(C#N)cc4)cc3)c2)nc2ccc(OCCN3CCNCC3)cc21.
What is the InChIKey of 4-[4-[3-[1-butyl-6-(2-piperazin-1-ylethoxy)benzimidazol-2-yl]phenoxy]phenyl]benzonitrile?
The InChIKey is XDVLUUNKPDREPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37N5O2/c1-2-3-19-41-35-25-32(42-23-22-40-20-17-38-18-21-40)15-16-34(35)39-36(41)30-5-4-6-33(24-30)43-31-13-11-29(12-14-31)28-9-7-27(26-37)8-10-28/h4-16,24-25,38H,2-3,17-23H2,1H3.
What are the key properties of 4-[4-[3-[1-butyl-6-(2-piperazin-1-ylethoxy)benzimidazol-2-yl]phenoxy]phenyl]benzonitrile?
4-[4-[3-[1-butyl-6-(2-piperazin-1-ylethoxy)benzimidazol-2-yl]phenoxy]phenyl]benzonitrile has a molecular weight of 571.73 g/mol, XLogP of 7.12, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-[1-butyl-6-(2-piperazin-1-ylethoxy)benzimidazol-2-yl]phenoxy]phenyl]benzonitrile is sourced from PubChem (CID 66977278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).