1-butyl-2-[3-(4-tert-butylphenoxy)phenyl]-6-(2-pyrrolidin-1-ylethoxy)benzimidazole

C33H41N3O2 — CID 59699057

IUPAC1-butyl-2-[3-(4-tert-butylphenoxy)phenyl]-6-(2-pyrrolidin-1-ylethoxy)benzimidazole
SMILESCCCCn1c(-c2cccc(Oc3ccc(C(C)(C)C)cc3)c2)nc2ccc(OCCN3CCCC3)cc21
InChIInChI=1S/C33H41N3O2/c1-5-6-20-36-31-24-28(37-22-21-35-18-7-8-19-35)16-17-30(31)34-32(36)25-10-9-11-29(23-25)38-27-14-12-26(13-15-27)33(2,3)4/h9-17,23-24H,5-8,18-22H2,1-4H3
InChIKeyDSIMGLOOYIMIIW-UHFFFAOYSA-N
MW511.71 g/mol
LogP8.07
Rot. Bonds10

About 1-butyl-2-[3-(4-tert-butylphenoxy)phenyl]-6-(2-pyrrolidin-1-ylethoxy)benzimidazole

1-butyl-2-[3-(4-tert-butylphenoxy)phenyl]-6-(2-pyrrolidin-1-ylethoxy)benzimidazole (PubChem CID 59699057) has the molecular formula C33H41N3O2 and a molecular weight of 511.71 g/mol. Its IUPAC name is 1-butyl-2-[3-(4-tert-butylphenoxy)phenyl]-6-(2-pyrrolidin-1-ylethoxy)benzimidazole.

Molecular Properties

Compound Name1-butyl-2-[3-(4-tert-butylphenoxy)phenyl]-6-(2-pyrrolidin-1-ylethoxy)benzimidazole
PubChem CID59699057
Molecular FormulaC33H41N3O2
Molecular Weight511.71 g/mol
Exact Mass511.32
IUPAC Name1-butyl-2-[3-(4-tert-butylphenoxy)phenyl]-6-(2-pyrrolidin-1-ylethoxy)benzimidazole
SMILESCCCCn1c(-c2cccc(Oc3ccc(C(C)(C)C)cc3)c2)nc2ccc(OCCN3CCCC3)cc21
InChIInChI=1S/C33H41N3O2/c1-5-6-20-36-31-24-28(37-22-21-35-18-7-8-19-35)16-17-30(31)34-32(36)25-10-9-11-29(23-25)38-27-14-12-26(13-15-27)33(2,3)4/h9-17,23-24H,5-8,18-22H2,1-4H3
InChIKeyDSIMGLOOYIMIIW-UHFFFAOYSA-N
XLogP8.07
TPSA39.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.71
LogP ≤ 58.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-[3-(4-tert-butylphenoxy)phenyl]-6-(2-pyrrolidin-1-ylethoxy)benzimidazole?
The IUPAC name of 1-butyl-2-[3-(4-tert-butylphenoxy)phenyl]-6-(2-pyrrolidin-1-ylethoxy)benzimidazole (CID 59699057) is 1-butyl-2-[3-(4-tert-butylphenoxy)phenyl]-6-(2-pyrrolidin-1-ylethoxy)benzimidazole.
What is the SMILES notation for 1-butyl-2-[3-(4-tert-butylphenoxy)phenyl]-6-(2-pyrrolidin-1-ylethoxy)benzimidazole?
The canonical SMILES for 1-butyl-2-[3-(4-tert-butylphenoxy)phenyl]-6-(2-pyrrolidin-1-ylethoxy)benzimidazole is CCCCn1c(-c2cccc(Oc3ccc(C(C)(C)C)cc3)c2)nc2ccc(OCCN3CCCC3)cc21.
What is the InChIKey of 1-butyl-2-[3-(4-tert-butylphenoxy)phenyl]-6-(2-pyrrolidin-1-ylethoxy)benzimidazole?
The InChIKey is DSIMGLOOYIMIIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N3O2/c1-5-6-20-36-31-24-28(37-22-21-35-18-7-8-19-35)16-17-30(31)34-32(36)25-10-9-11-29(23-25)38-27-14-12-26(13-15-27)33(2,3)4/h9-17,23-24H,5-8,18-22H2,1-4H3.
What are the key properties of 1-butyl-2-[3-(4-tert-butylphenoxy)phenyl]-6-(2-pyrrolidin-1-ylethoxy)benzimidazole?
1-butyl-2-[3-(4-tert-butylphenoxy)phenyl]-6-(2-pyrrolidin-1-ylethoxy)benzimidazole has a molecular weight of 511.71 g/mol, XLogP of 8.07, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-[3-(4-tert-butylphenoxy)phenyl]-6-(2-pyrrolidin-1-ylethoxy)benzimidazole is sourced from PubChem (CID 59699057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).