3-[2-[1-butyl-6-(4-tert-butylphenoxy)benzimidazol-2-yl]-5-[2-(4-chlorophenyl)ethoxy]phenoxy]-N,N-diethylpropan-1-amine

C42H52ClN3O3 — CID 59699216

IUPAC3-[2-[1-butyl-6-(4-tert-butylphenoxy)benzimidazol-2-yl]-5-[2-(4-chlorophenyl)ethoxy]phenoxy]-N,N-diethylpropan-1-amine
SMILESCCCCn1c(-c2ccc(OCCc3ccc(Cl)cc3)cc2OCCCN(CC)CC)nc2ccc(Oc3ccc(C(C)(C)C)cc3)cc21
InChIInChI=1S/C42H52ClN3O3/c1-7-10-26-46-39-29-36(49-34-18-14-32(15-19-34)42(4,5)6)21-23-38(39)44-41(46)37-22-20-35(47-28-24-31-12-16-33(43)17-13-31)30-40(37)48-27-11-25-45(8-2)9-3/h12-23,29-30H,7-11,24-28H2,1-6H3
InChIKeyYHMYYQMDOHHDLL-UHFFFAOYSA-N
MW682.35 g/mol
LogP10.98
Rot. Bonds17

About 3-[2-[1-butyl-6-(4-tert-butylphenoxy)benzimidazol-2-yl]-5-[2-(4-chlorophenyl)ethoxy]phenoxy]-N,N-diethylpropan-1-amine

3-[2-[1-butyl-6-(4-tert-butylphenoxy)benzimidazol-2-yl]-5-[2-(4-chlorophenyl)ethoxy]phenoxy]-N,N-diethylpropan-1-amine (PubChem CID 59699216) has the molecular formula C42H52ClN3O3 and a molecular weight of 682.35 g/mol. Its IUPAC name is 3-[2-[1-butyl-6-(4-tert-butylphenoxy)benzimidazol-2-yl]-5-[2-(4-chlorophenyl)ethoxy]phenoxy]-N,N-diethylpropan-1-amine.

Molecular Properties

Compound Name3-[2-[1-butyl-6-(4-tert-butylphenoxy)benzimidazol-2-yl]-5-[2-(4-chlorophenyl)ethoxy]phenoxy]-N,N-diethylpropan-1-amine
PubChem CID59699216
Molecular FormulaC42H52ClN3O3
Molecular Weight682.35 g/mol
Exact Mass681.37
IUPAC Name3-[2-[1-butyl-6-(4-tert-butylphenoxy)benzimidazol-2-yl]-5-[2-(4-chlorophenyl)ethoxy]phenoxy]-N,N-diethylpropan-1-amine
SMILESCCCCn1c(-c2ccc(OCCc3ccc(Cl)cc3)cc2OCCCN(CC)CC)nc2ccc(Oc3ccc(C(C)(C)C)cc3)cc21
InChIInChI=1S/C42H52ClN3O3/c1-7-10-26-46-39-29-36(49-34-18-14-32(15-19-34)42(4,5)6)21-23-38(39)44-41(46)37-22-20-35(47-28-24-31-12-16-33(43)17-13-31)30-40(37)48-27-11-25-45(8-2)9-3/h12-23,29-30H,7-11,24-28H2,1-6H3
InChIKeyYHMYYQMDOHHDLL-UHFFFAOYSA-N
XLogP10.98
TPSA48.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.35
LogP ≤ 510.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[1-butyl-6-(4-tert-butylphenoxy)benzimidazol-2-yl]-5-[2-(4-chlorophenyl)ethoxy]phenoxy]-N,N-diethylpropan-1-amine?
The IUPAC name of 3-[2-[1-butyl-6-(4-tert-butylphenoxy)benzimidazol-2-yl]-5-[2-(4-chlorophenyl)ethoxy]phenoxy]-N,N-diethylpropan-1-amine (CID 59699216) is 3-[2-[1-butyl-6-(4-tert-butylphenoxy)benzimidazol-2-yl]-5-[2-(4-chlorophenyl)ethoxy]phenoxy]-N,N-diethylpropan-1-amine.
What is the SMILES notation for 3-[2-[1-butyl-6-(4-tert-butylphenoxy)benzimidazol-2-yl]-5-[2-(4-chlorophenyl)ethoxy]phenoxy]-N,N-diethylpropan-1-amine?
The canonical SMILES for 3-[2-[1-butyl-6-(4-tert-butylphenoxy)benzimidazol-2-yl]-5-[2-(4-chlorophenyl)ethoxy]phenoxy]-N,N-diethylpropan-1-amine is CCCCn1c(-c2ccc(OCCc3ccc(Cl)cc3)cc2OCCCN(CC)CC)nc2ccc(Oc3ccc(C(C)(C)C)cc3)cc21.
What is the InChIKey of 3-[2-[1-butyl-6-(4-tert-butylphenoxy)benzimidazol-2-yl]-5-[2-(4-chlorophenyl)ethoxy]phenoxy]-N,N-diethylpropan-1-amine?
The InChIKey is YHMYYQMDOHHDLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H52ClN3O3/c1-7-10-26-46-39-29-36(49-34-18-14-32(15-19-34)42(4,5)6)21-23-38(39)44-41(46)37-22-20-35(47-28-24-31-12-16-33(43)17-13-31)30-40(37)48-27-11-25-45(8-2)9-3/h12-23,29-30H,7-11,24-28H2,1-6H3.
What are the key properties of 3-[2-[1-butyl-6-(4-tert-butylphenoxy)benzimidazol-2-yl]-5-[2-(4-chlorophenyl)ethoxy]phenoxy]-N,N-diethylpropan-1-amine?
3-[2-[1-butyl-6-(4-tert-butylphenoxy)benzimidazol-2-yl]-5-[2-(4-chlorophenyl)ethoxy]phenoxy]-N,N-diethylpropan-1-amine has a molecular weight of 682.35 g/mol, XLogP of 10.98, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[1-butyl-6-(4-tert-butylphenoxy)benzimidazol-2-yl]-5-[2-(4-chlorophenyl)ethoxy]phenoxy]-N,N-diethylpropan-1-amine is sourced from PubChem (CID 59699216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).