4-[2-[3-butyl-2-[3-(4-tert-butylphenoxy)phenyl]benzimidazol-5-yl]oxyethyl]morpholine

C33H41N3O3 — CID 59699191

IUPAC4-[2-[3-butyl-2-[3-(4-tert-butylphenoxy)phenyl]benzimidazol-5-yl]oxyethyl]morpholine
SMILESCCCCn1c(-c2cccc(Oc3ccc(C(C)(C)C)cc3)c2)nc2ccc(OCCN3CCOCC3)cc21
InChIInChI=1S/C33H41N3O3/c1-5-6-16-36-31-24-28(38-22-19-35-17-20-37-21-18-35)14-15-30(31)34-32(36)25-8-7-9-29(23-25)39-27-12-10-26(11-13-27)33(2,3)4/h7-15,23-24H,5-6,16-22H2,1-4H3
InChIKeyTZEBNNUYWQXILF-UHFFFAOYSA-N
MW527.71 g/mol
LogP7.30
Rot. Bonds10

About 4-[2-[3-butyl-2-[3-(4-tert-butylphenoxy)phenyl]benzimidazol-5-yl]oxyethyl]morpholine

4-[2-[3-butyl-2-[3-(4-tert-butylphenoxy)phenyl]benzimidazol-5-yl]oxyethyl]morpholine (PubChem CID 59699191) has the molecular formula C33H41N3O3 and a molecular weight of 527.71 g/mol. Its IUPAC name is 4-[2-[3-butyl-2-[3-(4-tert-butylphenoxy)phenyl]benzimidazol-5-yl]oxyethyl]morpholine.

Molecular Properties

Compound Name4-[2-[3-butyl-2-[3-(4-tert-butylphenoxy)phenyl]benzimidazol-5-yl]oxyethyl]morpholine
PubChem CID59699191
Molecular FormulaC33H41N3O3
Molecular Weight527.71 g/mol
Exact Mass527.31
IUPAC Name4-[2-[3-butyl-2-[3-(4-tert-butylphenoxy)phenyl]benzimidazol-5-yl]oxyethyl]morpholine
SMILESCCCCn1c(-c2cccc(Oc3ccc(C(C)(C)C)cc3)c2)nc2ccc(OCCN3CCOCC3)cc21
InChIInChI=1S/C33H41N3O3/c1-5-6-16-36-31-24-28(38-22-19-35-17-20-37-21-18-35)14-15-30(31)34-32(36)25-8-7-9-29(23-25)39-27-12-10-26(11-13-27)33(2,3)4/h7-15,23-24H,5-6,16-22H2,1-4H3
InChIKeyTZEBNNUYWQXILF-UHFFFAOYSA-N
XLogP7.30
TPSA48.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.71
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-butyl-2-[3-(4-tert-butylphenoxy)phenyl]-6-(2-pyrrolidin-1-ylethoxy)benzimidazole
CID 59699057
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
4,6-bis[2-(azepan-1-yl)ethoxy]-1-butyl-2-[3-(4-tert-butylphenoxy)phenyl]benzimidazole
CID 59698902
1-butyl-2-[3-(3,5-dichlorophenoxy)phenyl]-6-(2-piperazin-1-ylethoxy)benzimidazole
CID 59698951
4-[4-[3-[1-butyl-6-(2-piperazin-1-ylethoxy)benzimidazol-2-yl]phenoxy]phenyl]benzonitrile
CID 66977278
4-[2-(3-butoxyphenoxy)ethyl]morpholine
CID 2993436
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
1-butyl-6-[2-(4-chlorophenyl)ethoxy]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzimidazole
CID 59699119
ethane;4-[2-(3-methylphenoxy)ethyl]morpholine
CID 143019407
4-[2-[3-(2-methylbutan-2-yl)phenoxy]ethyl]morpholine
CID 70920966

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-butyl-2-[3-(4-tert-butylphenoxy)phenyl]benzimidazol-5-yl]oxyethyl]morpholine?
The IUPAC name of 4-[2-[3-butyl-2-[3-(4-tert-butylphenoxy)phenyl]benzimidazol-5-yl]oxyethyl]morpholine (CID 59699191) is 4-[2-[3-butyl-2-[3-(4-tert-butylphenoxy)phenyl]benzimidazol-5-yl]oxyethyl]morpholine.
What is the SMILES notation for 4-[2-[3-butyl-2-[3-(4-tert-butylphenoxy)phenyl]benzimidazol-5-yl]oxyethyl]morpholine?
The canonical SMILES for 4-[2-[3-butyl-2-[3-(4-tert-butylphenoxy)phenyl]benzimidazol-5-yl]oxyethyl]morpholine is CCCCn1c(-c2cccc(Oc3ccc(C(C)(C)C)cc3)c2)nc2ccc(OCCN3CCOCC3)cc21.
What is the InChIKey of 4-[2-[3-butyl-2-[3-(4-tert-butylphenoxy)phenyl]benzimidazol-5-yl]oxyethyl]morpholine?
The InChIKey is TZEBNNUYWQXILF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N3O3/c1-5-6-16-36-31-24-28(38-22-19-35-17-20-37-21-18-35)14-15-30(31)34-32(36)25-8-7-9-29(23-25)39-27-12-10-26(11-13-27)33(2,3)4/h7-15,23-24H,5-6,16-22H2,1-4H3.
What are the key properties of 4-[2-[3-butyl-2-[3-(4-tert-butylphenoxy)phenyl]benzimidazol-5-yl]oxyethyl]morpholine?
4-[2-[3-butyl-2-[3-(4-tert-butylphenoxy)phenyl]benzimidazol-5-yl]oxyethyl]morpholine has a molecular weight of 527.71 g/mol, XLogP of 7.30, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-butyl-2-[3-(4-tert-butylphenoxy)phenyl]benzimidazol-5-yl]oxyethyl]morpholine is sourced from PubChem (CID 59699191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).