3-[[2-[3-(4-tert-butylphenoxy)phenyl]-7-[3-(diethylamino)propoxy]-3H-benzimidazol-5-yl]oxy]-N,N-diethylpropan-1-amine

C37H52N4O3 — CID 59699325

IUPAC3-[[2-[3-(4-tert-butylphenoxy)phenyl]-7-[3-(diethylamino)propoxy]-3H-benzimidazol-5-yl]oxy]-N,N-diethylpropan-1-amine
SMILESCCN(CC)CCCOc1cc(OCCCN(CC)CC)c2nc(-c3cccc(Oc4ccc(C(C)(C)C)cc4)c3)[nH]c2c1
InChIInChI=1S/C37H52N4O3/c1-8-40(9-2)21-13-23-42-32-26-33-35(34(27-32)43-24-14-22-41(10-3)11-4)39-36(38-33)28-15-12-16-31(25-28)44-30-19-17-29(18-20-30)37(5,6)7/h12,15-20,25-27H,8-11,13-14,21-24H2,1-7H3,(H,38,39)
InChIKeyNNLFLWTZOZDZJK-UHFFFAOYSA-N
MW600.85 g/mol
LogP8.54
Rot. Bonds17

About 3-[[2-[3-(4-tert-butylphenoxy)phenyl]-7-[3-(diethylamino)propoxy]-3H-benzimidazol-5-yl]oxy]-N,N-diethylpropan-1-amine

3-[[2-[3-(4-tert-butylphenoxy)phenyl]-7-[3-(diethylamino)propoxy]-3H-benzimidazol-5-yl]oxy]-N,N-diethylpropan-1-amine (PubChem CID 59699325) has the molecular formula C37H52N4O3 and a molecular weight of 600.85 g/mol. Its IUPAC name is 3-[[2-[3-(4-tert-butylphenoxy)phenyl]-7-[3-(diethylamino)propoxy]-3H-benzimidazol-5-yl]oxy]-N,N-diethylpropan-1-amine.

Molecular Properties

Compound Name3-[[2-[3-(4-tert-butylphenoxy)phenyl]-7-[3-(diethylamino)propoxy]-3H-benzimidazol-5-yl]oxy]-N,N-diethylpropan-1-amine
PubChem CID59699325
Molecular FormulaC37H52N4O3
Molecular Weight600.85 g/mol
Exact Mass600.40
IUPAC Name3-[[2-[3-(4-tert-butylphenoxy)phenyl]-7-[3-(diethylamino)propoxy]-3H-benzimidazol-5-yl]oxy]-N,N-diethylpropan-1-amine
SMILESCCN(CC)CCCOc1cc(OCCCN(CC)CC)c2nc(-c3cccc(Oc4ccc(C(C)(C)C)cc4)c3)[nH]c2c1
InChIInChI=1S/C37H52N4O3/c1-8-40(9-2)21-13-23-42-32-26-33-35(34(27-32)43-24-14-22-41(10-3)11-4)39-36(38-33)28-15-12-16-31(25-28)44-30-19-17-29(18-20-30)37(5,6)7/h12,15-20,25-27H,8-11,13-14,21-24H2,1-7H3,(H,38,39)
InChIKeyNNLFLWTZOZDZJK-UHFFFAOYSA-N
XLogP8.54
TPSA62.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.85
LogP ≤ 58.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[[7-[3-(diethylamino)propoxy]-2-[3-[3-(trifluoromethyl)phenoxy]phenyl]-3H-benzimidazol-5-yl]oxy]-N,N-diethylpropan-1-amine
CID 59699344
4-[3-[4,6-bis[3-(diethylamino)propoxy]-1H-benzimidazol-2-yl]phenoxy]benzonitrile
CID 59699230
N,N-diethyl-3-[[2-[4-[3-(trifluoromethyl)phenoxy]phenyl]-3H-benzimidazol-5-yl]oxy]propan-1-amine
CID 141074168
3-[3-butyl-2-[4-(3-chlorophenoxy)phenyl]-7-[3-(diethylamino)propoxy]benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine
CID 59699089
3-[[2-[2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]phenyl]-7-[3-(diethylamino)propoxy]-3H-benzimidazol-5-yl]oxy]-N,N-diethylpropan-1-amine
CID 58967319
4,6-bis[2-(azepan-1-yl)ethoxy]-1-butyl-2-[3-(4-tert-butylphenoxy)phenyl]benzimidazole
CID 59698902
3-[4-(1H-benzimidazol-2-yl)phenoxy]-N,N-diethylpropan-1-amine
CID 19938404
4-(4-tert-butylphenoxy)-N,N-diethylbutan-1-amine
CID 2058010
2-(3-butoxyphenyl)-6-methoxy-1H-benzimidazole
CID 110538781
4,5-difluoro-2-(3-propoxyphenyl)-1H-benzimidazole
CID 115911975
N,N-dimethyl-2-[3-(4-methyl-1H-benzimidazol-2-yl)phenoxy]ethanamine
CID 59784797
3-[2-[1-butyl-6-(4-tert-butylphenoxy)benzimidazol-2-yl]-5-[2-(4-chlorophenyl)ethoxy]phenoxy]-N,N-diethylpropan-1-amine
CID 59699216

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[3-(4-tert-butylphenoxy)phenyl]-7-[3-(diethylamino)propoxy]-3H-benzimidazol-5-yl]oxy]-N,N-diethylpropan-1-amine?
The IUPAC name of 3-[[2-[3-(4-tert-butylphenoxy)phenyl]-7-[3-(diethylamino)propoxy]-3H-benzimidazol-5-yl]oxy]-N,N-diethylpropan-1-amine (CID 59699325) is 3-[[2-[3-(4-tert-butylphenoxy)phenyl]-7-[3-(diethylamino)propoxy]-3H-benzimidazol-5-yl]oxy]-N,N-diethylpropan-1-amine.
What is the SMILES notation for 3-[[2-[3-(4-tert-butylphenoxy)phenyl]-7-[3-(diethylamino)propoxy]-3H-benzimidazol-5-yl]oxy]-N,N-diethylpropan-1-amine?
The canonical SMILES for 3-[[2-[3-(4-tert-butylphenoxy)phenyl]-7-[3-(diethylamino)propoxy]-3H-benzimidazol-5-yl]oxy]-N,N-diethylpropan-1-amine is CCN(CC)CCCOc1cc(OCCCN(CC)CC)c2nc(-c3cccc(Oc4ccc(C(C)(C)C)cc4)c3)[nH]c2c1.
What is the InChIKey of 3-[[2-[3-(4-tert-butylphenoxy)phenyl]-7-[3-(diethylamino)propoxy]-3H-benzimidazol-5-yl]oxy]-N,N-diethylpropan-1-amine?
The InChIKey is NNLFLWTZOZDZJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H52N4O3/c1-8-40(9-2)21-13-23-42-32-26-33-35(34(27-32)43-24-14-22-41(10-3)11-4)39-36(38-33)28-15-12-16-31(25-28)44-30-19-17-29(18-20-30)37(5,6)7/h12,15-20,25-27H,8-11,13-14,21-24H2,1-7H3,(H,38,39).
What are the key properties of 3-[[2-[3-(4-tert-butylphenoxy)phenyl]-7-[3-(diethylamino)propoxy]-3H-benzimidazol-5-yl]oxy]-N,N-diethylpropan-1-amine?
3-[[2-[3-(4-tert-butylphenoxy)phenyl]-7-[3-(diethylamino)propoxy]-3H-benzimidazol-5-yl]oxy]-N,N-diethylpropan-1-amine has a molecular weight of 600.85 g/mol, XLogP of 8.54, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[3-(4-tert-butylphenoxy)phenyl]-7-[3-(diethylamino)propoxy]-3H-benzimidazol-5-yl]oxy]-N,N-diethylpropan-1-amine is sourced from PubChem (CID 59699325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).