4,6-bis[2-(azepan-1-yl)ethoxy]-1-butyl-2-[3-(4-tert-butylphenoxy)phenyl]benzimidazole

C43H60N4O3 — CID 59698902

IUPAC4,6-bis[2-(azepan-1-yl)ethoxy]-1-butyl-2-[3-(4-tert-butylphenoxy)phenyl]benzimidazole
SMILESCCCCn1c(-c2cccc(Oc3ccc(C(C)(C)C)cc3)c2)nc2c(OCCN3CCCCCC3)cc(OCCN3CCCCCC3)cc21
InChIInChI=1S/C43H60N4O3/c1-5-6-26-47-39-32-38(48-29-27-45-22-11-7-8-12-23-45)33-40(49-30-28-46-24-13-9-10-14-25-46)41(39)44-42(47)34-16-15-17-37(31-34)50-36-20-18-35(19-21-36)43(2,3)4/h15-21,31-33H,5-14,22-30H2,1-4H3
InChIKeyZXEBZJSAQBSEBO-UHFFFAOYSA-N
MW680.98 g/mol
LogP10.10
Rot. Bonds14

About 4,6-bis[2-(azepan-1-yl)ethoxy]-1-butyl-2-[3-(4-tert-butylphenoxy)phenyl]benzimidazole

4,6-bis[2-(azepan-1-yl)ethoxy]-1-butyl-2-[3-(4-tert-butylphenoxy)phenyl]benzimidazole (PubChem CID 59698902) has the molecular formula C43H60N4O3 and a molecular weight of 680.98 g/mol. Its IUPAC name is 4,6-bis[2-(azepan-1-yl)ethoxy]-1-butyl-2-[3-(4-tert-butylphenoxy)phenyl]benzimidazole.

Molecular Properties

Compound Name4,6-bis[2-(azepan-1-yl)ethoxy]-1-butyl-2-[3-(4-tert-butylphenoxy)phenyl]benzimidazole
PubChem CID59698902
Molecular FormulaC43H60N4O3
Molecular Weight680.98 g/mol
Exact Mass680.47
IUPAC Name4,6-bis[2-(azepan-1-yl)ethoxy]-1-butyl-2-[3-(4-tert-butylphenoxy)phenyl]benzimidazole
SMILESCCCCn1c(-c2cccc(Oc3ccc(C(C)(C)C)cc3)c2)nc2c(OCCN3CCCCCC3)cc(OCCN3CCCCCC3)cc21
InChIInChI=1S/C43H60N4O3/c1-5-6-26-47-39-32-38(48-29-27-45-22-11-7-8-12-23-45)33-40(49-30-28-46-24-13-9-10-14-25-46)41(39)44-42(47)34-16-15-17-37(31-34)50-36-20-18-35(19-21-36)43(2,3)4/h15-21,31-33H,5-14,22-30H2,1-4H3
InChIKeyZXEBZJSAQBSEBO-UHFFFAOYSA-N
XLogP10.10
TPSA51.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.98
LogP ≤ 510.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4,6-bis[2-(azepan-1-yl)ethoxy]-1-butyl-2-[3-(4-tert-butylphenoxy)phenyl]benzimidazole?
The IUPAC name of 4,6-bis[2-(azepan-1-yl)ethoxy]-1-butyl-2-[3-(4-tert-butylphenoxy)phenyl]benzimidazole (CID 59698902) is 4,6-bis[2-(azepan-1-yl)ethoxy]-1-butyl-2-[3-(4-tert-butylphenoxy)phenyl]benzimidazole.
What is the SMILES notation for 4,6-bis[2-(azepan-1-yl)ethoxy]-1-butyl-2-[3-(4-tert-butylphenoxy)phenyl]benzimidazole?
The canonical SMILES for 4,6-bis[2-(azepan-1-yl)ethoxy]-1-butyl-2-[3-(4-tert-butylphenoxy)phenyl]benzimidazole is CCCCn1c(-c2cccc(Oc3ccc(C(C)(C)C)cc3)c2)nc2c(OCCN3CCCCCC3)cc(OCCN3CCCCCC3)cc21.
What is the InChIKey of 4,6-bis[2-(azepan-1-yl)ethoxy]-1-butyl-2-[3-(4-tert-butylphenoxy)phenyl]benzimidazole?
The InChIKey is ZXEBZJSAQBSEBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H60N4O3/c1-5-6-26-47-39-32-38(48-29-27-45-22-11-7-8-12-23-45)33-40(49-30-28-46-24-13-9-10-14-25-46)41(39)44-42(47)34-16-15-17-37(31-34)50-36-20-18-35(19-21-36)43(2,3)4/h15-21,31-33H,5-14,22-30H2,1-4H3.
What are the key properties of 4,6-bis[2-(azepan-1-yl)ethoxy]-1-butyl-2-[3-(4-tert-butylphenoxy)phenyl]benzimidazole?
4,6-bis[2-(azepan-1-yl)ethoxy]-1-butyl-2-[3-(4-tert-butylphenoxy)phenyl]benzimidazole has a molecular weight of 680.98 g/mol, XLogP of 10.10, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-bis[2-(azepan-1-yl)ethoxy]-1-butyl-2-[3-(4-tert-butylphenoxy)phenyl]benzimidazole is sourced from PubChem (CID 59698902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).