3-[3-(cyclopentylmethyl)-2-(4-phenylmethoxyphenyl)benzimidazol-5-yl]oxy-N,N-diethylaniline

C36H39N3O2 — CID 68683760

IUPAC3-[3-(cyclopentylmethyl)-2-(4-phenylmethoxyphenyl)benzimidazol-5-yl]oxy-N,N-diethylaniline
SMILESCCN(CC)c1cccc(Oc2ccc3nc(-c4ccc(OCc5ccccc5)cc4)n(CC4CCCC4)c3c2)c1
InChIInChI=1S/C36H39N3O2/c1-3-38(4-2)30-15-10-16-32(23-30)41-33-21-22-34-35(24-33)39(25-27-11-8-9-12-27)36(37-34)29-17-19-31(20-18-29)40-26-28-13-6-5-7-14-28/h5-7,10,13-24,27H,3-4,8-9,11-12,25-26H2,1-2H3
InChIKeyIBFFSVWSSQJXGT-UHFFFAOYSA-N
MW545.73 g/mol
LogP9.11
Rot. Bonds11

About 3-[3-(cyclopentylmethyl)-2-(4-phenylmethoxyphenyl)benzimidazol-5-yl]oxy-N,N-diethylaniline

3-[3-(cyclopentylmethyl)-2-(4-phenylmethoxyphenyl)benzimidazol-5-yl]oxy-N,N-diethylaniline (PubChem CID 68683760) has the molecular formula C36H39N3O2 and a molecular weight of 545.73 g/mol. Its IUPAC name is 3-[3-(cyclopentylmethyl)-2-(4-phenylmethoxyphenyl)benzimidazol-5-yl]oxy-N,N-diethylaniline.

Molecular Properties

Compound Name3-[3-(cyclopentylmethyl)-2-(4-phenylmethoxyphenyl)benzimidazol-5-yl]oxy-N,N-diethylaniline
PubChem CID68683760
Molecular FormulaC36H39N3O2
Molecular Weight545.73 g/mol
Exact Mass545.30
IUPAC Name3-[3-(cyclopentylmethyl)-2-(4-phenylmethoxyphenyl)benzimidazol-5-yl]oxy-N,N-diethylaniline
SMILESCCN(CC)c1cccc(Oc2ccc3nc(-c4ccc(OCc5ccccc5)cc4)n(CC4CCCC4)c3c2)c1
InChIInChI=1S/C36H39N3O2/c1-3-38(4-2)30-15-10-16-32(23-30)41-33-21-22-34-35(24-33)39(25-27-11-8-9-12-27)36(37-34)29-17-19-31(20-18-29)40-26-28-13-6-5-7-14-28/h5-7,10,13-24,27H,3-4,8-9,11-12,25-26H2,1-2H3
InChIKeyIBFFSVWSSQJXGT-UHFFFAOYSA-N
XLogP9.11
TPSA39.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.73
LogP ≤ 59.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(cyclopentylmethyl)-2-(4-phenylmethoxyphenyl)benzimidazol-5-yl]oxy-N,N-diethylaniline?
The IUPAC name of 3-[3-(cyclopentylmethyl)-2-(4-phenylmethoxyphenyl)benzimidazol-5-yl]oxy-N,N-diethylaniline (CID 68683760) is 3-[3-(cyclopentylmethyl)-2-(4-phenylmethoxyphenyl)benzimidazol-5-yl]oxy-N,N-diethylaniline.
What is the SMILES notation for 3-[3-(cyclopentylmethyl)-2-(4-phenylmethoxyphenyl)benzimidazol-5-yl]oxy-N,N-diethylaniline?
The canonical SMILES for 3-[3-(cyclopentylmethyl)-2-(4-phenylmethoxyphenyl)benzimidazol-5-yl]oxy-N,N-diethylaniline is CCN(CC)c1cccc(Oc2ccc3nc(-c4ccc(OCc5ccccc5)cc4)n(CC4CCCC4)c3c2)c1.
What is the InChIKey of 3-[3-(cyclopentylmethyl)-2-(4-phenylmethoxyphenyl)benzimidazol-5-yl]oxy-N,N-diethylaniline?
The InChIKey is IBFFSVWSSQJXGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39N3O2/c1-3-38(4-2)30-15-10-16-32(23-30)41-33-21-22-34-35(24-33)39(25-27-11-8-9-12-27)36(37-34)29-17-19-31(20-18-29)40-26-28-13-6-5-7-14-28/h5-7,10,13-24,27H,3-4,8-9,11-12,25-26H2,1-2H3.
What are the key properties of 3-[3-(cyclopentylmethyl)-2-(4-phenylmethoxyphenyl)benzimidazol-5-yl]oxy-N,N-diethylaniline?
3-[3-(cyclopentylmethyl)-2-(4-phenylmethoxyphenyl)benzimidazol-5-yl]oxy-N,N-diethylaniline has a molecular weight of 545.73 g/mol, XLogP of 9.11, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(cyclopentylmethyl)-2-(4-phenylmethoxyphenyl)benzimidazol-5-yl]oxy-N,N-diethylaniline is sourced from PubChem (CID 68683760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).