3-[5-[2-(4-chlorophenyl)ethoxy]-2-[6-(2-imidazol-1-ylethoxy)-1H-benzimidazol-2-yl]phenoxy]-N,N-diethylpropan-1-amine

C33H38ClN5O3 — CID 58967337

IUPAC3-[5-[2-(4-chlorophenyl)ethoxy]-2-[6-(2-imidazol-1-ylethoxy)-1H-benzimidazol-2-yl]phenoxy]-N,N-diethylpropan-1-amine
SMILESCCN(CC)CCCOc1cc(OCCc2ccc(Cl)cc2)ccc1-c1nc2ccc(OCCn3ccnc3)cc2[nH]1
InChIInChI=1S/C33H38ClN5O3/c1-3-38(4-2)16-5-19-42-32-23-28(40-20-14-25-6-8-26(34)9-7-25)10-12-29(32)33-36-30-13-11-27(22-31(30)37-33)41-21-18-39-17-15-35-24-39/h6-13,15,17,22-24H,3-5,14,16,18-21H2,1-2H3,(H,36,37)
InChIKeyVBFJXLNFMXBIHL-UHFFFAOYSA-N
MW588.15 g/mol
LogP6.89
Rot. Bonds16

About 3-[5-[2-(4-chlorophenyl)ethoxy]-2-[6-(2-imidazol-1-ylethoxy)-1H-benzimidazol-2-yl]phenoxy]-N,N-diethylpropan-1-amine

3-[5-[2-(4-chlorophenyl)ethoxy]-2-[6-(2-imidazol-1-ylethoxy)-1H-benzimidazol-2-yl]phenoxy]-N,N-diethylpropan-1-amine (PubChem CID 58967337) has the molecular formula C33H38ClN5O3 and a molecular weight of 588.15 g/mol. Its IUPAC name is 3-[5-[2-(4-chlorophenyl)ethoxy]-2-[6-(2-imidazol-1-ylethoxy)-1H-benzimidazol-2-yl]phenoxy]-N,N-diethylpropan-1-amine.

Molecular Properties

Compound Name3-[5-[2-(4-chlorophenyl)ethoxy]-2-[6-(2-imidazol-1-ylethoxy)-1H-benzimidazol-2-yl]phenoxy]-N,N-diethylpropan-1-amine
PubChem CID58967337
Molecular FormulaC33H38ClN5O3
Molecular Weight588.15 g/mol
Exact Mass587.27
IUPAC Name3-[5-[2-(4-chlorophenyl)ethoxy]-2-[6-(2-imidazol-1-ylethoxy)-1H-benzimidazol-2-yl]phenoxy]-N,N-diethylpropan-1-amine
SMILESCCN(CC)CCCOc1cc(OCCc2ccc(Cl)cc2)ccc1-c1nc2ccc(OCCn3ccnc3)cc2[nH]1
InChIInChI=1S/C33H38ClN5O3/c1-3-38(4-2)16-5-19-42-32-23-28(40-20-14-25-6-8-26(34)9-7-25)10-12-29(32)33-36-30-13-11-27(22-31(30)37-33)41-21-18-39-17-15-35-24-39/h6-13,15,17,22-24H,3-5,14,16,18-21H2,1-2H3,(H,36,37)
InChIKeyVBFJXLNFMXBIHL-UHFFFAOYSA-N
XLogP6.89
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.15
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[5-[2-(4-chlorophenyl)ethoxy]-2-[6-(2-imidazol-1-ylethoxy)-1H-benzimidazol-2-yl]phenoxy]-N,N-diethylpropan-1-amine?
The IUPAC name of 3-[5-[2-(4-chlorophenyl)ethoxy]-2-[6-(2-imidazol-1-ylethoxy)-1H-benzimidazol-2-yl]phenoxy]-N,N-diethylpropan-1-amine (CID 58967337) is 3-[5-[2-(4-chlorophenyl)ethoxy]-2-[6-(2-imidazol-1-ylethoxy)-1H-benzimidazol-2-yl]phenoxy]-N,N-diethylpropan-1-amine.
What is the SMILES notation for 3-[5-[2-(4-chlorophenyl)ethoxy]-2-[6-(2-imidazol-1-ylethoxy)-1H-benzimidazol-2-yl]phenoxy]-N,N-diethylpropan-1-amine?
The canonical SMILES for 3-[5-[2-(4-chlorophenyl)ethoxy]-2-[6-(2-imidazol-1-ylethoxy)-1H-benzimidazol-2-yl]phenoxy]-N,N-diethylpropan-1-amine is CCN(CC)CCCOc1cc(OCCc2ccc(Cl)cc2)ccc1-c1nc2ccc(OCCn3ccnc3)cc2[nH]1.
What is the InChIKey of 3-[5-[2-(4-chlorophenyl)ethoxy]-2-[6-(2-imidazol-1-ylethoxy)-1H-benzimidazol-2-yl]phenoxy]-N,N-diethylpropan-1-amine?
The InChIKey is VBFJXLNFMXBIHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38ClN5O3/c1-3-38(4-2)16-5-19-42-32-23-28(40-20-14-25-6-8-26(34)9-7-25)10-12-29(32)33-36-30-13-11-27(22-31(30)37-33)41-21-18-39-17-15-35-24-39/h6-13,15,17,22-24H,3-5,14,16,18-21H2,1-2H3,(H,36,37).
What are the key properties of 3-[5-[2-(4-chlorophenyl)ethoxy]-2-[6-(2-imidazol-1-ylethoxy)-1H-benzimidazol-2-yl]phenoxy]-N,N-diethylpropan-1-amine?
3-[5-[2-(4-chlorophenyl)ethoxy]-2-[6-(2-imidazol-1-ylethoxy)-1H-benzimidazol-2-yl]phenoxy]-N,N-diethylpropan-1-amine has a molecular weight of 588.15 g/mol, XLogP of 6.89, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-(4-chlorophenyl)ethoxy]-2-[6-(2-imidazol-1-ylethoxy)-1H-benzimidazol-2-yl]phenoxy]-N,N-diethylpropan-1-amine is sourced from PubChem (CID 58967337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).