1-butyl-2-[3-(4-phenylphenoxy)phenyl]-6-(2-piperazin-1-ylethoxy)benzimidazole

C35H38N4O2 — CID 59699427

IUPAC1-butyl-2-[3-(4-phenylphenoxy)phenyl]-6-(2-piperazin-1-ylethoxy)benzimidazole
SMILESCCCCn1c(-c2cccc(Oc3ccc(-c4ccccc4)cc3)c2)nc2ccc(OCCN3CCNCC3)cc21
InChIInChI=1S/C35H38N4O2/c1-2-3-20-39-34-26-31(40-24-23-38-21-18-36-19-22-38)16-17-33(34)37-35(39)29-10-7-11-32(25-29)41-30-14-12-28(13-15-30)27-8-5-4-6-9-27/h4-17,25-26,36H,2-3,18-24H2,1H3
InChIKeyRQHGDIRRSBIECO-UHFFFAOYSA-N
MW546.72 g/mol
LogP7.25
Rot. Bonds11

About 1-butyl-2-[3-(4-phenylphenoxy)phenyl]-6-(2-piperazin-1-ylethoxy)benzimidazole

1-butyl-2-[3-(4-phenylphenoxy)phenyl]-6-(2-piperazin-1-ylethoxy)benzimidazole (PubChem CID 59699427) has the molecular formula C35H38N4O2 and a molecular weight of 546.72 g/mol. Its IUPAC name is 1-butyl-2-[3-(4-phenylphenoxy)phenyl]-6-(2-piperazin-1-ylethoxy)benzimidazole.

Molecular Properties

Compound Name1-butyl-2-[3-(4-phenylphenoxy)phenyl]-6-(2-piperazin-1-ylethoxy)benzimidazole
PubChem CID59699427
Molecular FormulaC35H38N4O2
Molecular Weight546.72 g/mol
Exact Mass546.30
IUPAC Name1-butyl-2-[3-(4-phenylphenoxy)phenyl]-6-(2-piperazin-1-ylethoxy)benzimidazole
SMILESCCCCn1c(-c2cccc(Oc3ccc(-c4ccccc4)cc3)c2)nc2ccc(OCCN3CCNCC3)cc21
InChIInChI=1S/C35H38N4O2/c1-2-3-20-39-34-26-31(40-24-23-38-21-18-36-19-22-38)16-17-33(34)37-35(39)29-10-7-11-32(25-29)41-30-14-12-28(13-15-30)27-8-5-4-6-9-27/h4-17,25-26,36H,2-3,18-24H2,1H3
InChIKeyRQHGDIRRSBIECO-UHFFFAOYSA-N
XLogP7.25
TPSA51.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.72
LogP ≤ 57.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-[3-(4-phenylphenoxy)phenyl]-6-(2-piperazin-1-ylethoxy)benzimidazole?
The IUPAC name of 1-butyl-2-[3-(4-phenylphenoxy)phenyl]-6-(2-piperazin-1-ylethoxy)benzimidazole (CID 59699427) is 1-butyl-2-[3-(4-phenylphenoxy)phenyl]-6-(2-piperazin-1-ylethoxy)benzimidazole.
What is the SMILES notation for 1-butyl-2-[3-(4-phenylphenoxy)phenyl]-6-(2-piperazin-1-ylethoxy)benzimidazole?
The canonical SMILES for 1-butyl-2-[3-(4-phenylphenoxy)phenyl]-6-(2-piperazin-1-ylethoxy)benzimidazole is CCCCn1c(-c2cccc(Oc3ccc(-c4ccccc4)cc3)c2)nc2ccc(OCCN3CCNCC3)cc21.
What is the InChIKey of 1-butyl-2-[3-(4-phenylphenoxy)phenyl]-6-(2-piperazin-1-ylethoxy)benzimidazole?
The InChIKey is RQHGDIRRSBIECO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N4O2/c1-2-3-20-39-34-26-31(40-24-23-38-21-18-36-19-22-38)16-17-33(34)37-35(39)29-10-7-11-32(25-29)41-30-14-12-28(13-15-30)27-8-5-4-6-9-27/h4-17,25-26,36H,2-3,18-24H2,1H3.
What are the key properties of 1-butyl-2-[3-(4-phenylphenoxy)phenyl]-6-(2-piperazin-1-ylethoxy)benzimidazole?
1-butyl-2-[3-(4-phenylphenoxy)phenyl]-6-(2-piperazin-1-ylethoxy)benzimidazole has a molecular weight of 546.72 g/mol, XLogP of 7.25, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-[3-(4-phenylphenoxy)phenyl]-6-(2-piperazin-1-ylethoxy)benzimidazole is sourced from PubChem (CID 59699427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).