2-[(4-chlorophenoxy)methyl]-4-[3-[(3R)-piperidin-3-yl]propoxy]-1-[3-[(3S)-piperidin-3-yl]propyl]benzimidazole

C30H41ClN4O2 — CID 10676562

IUPAC2-[(4-chlorophenoxy)methyl]-4-[3-[(3R)-piperidin-3-yl]propoxy]-1-[3-[(3S)-piperidin-3-yl]propyl]benzimidazole
SMILESClc1ccc(OCc2nc3c(OCCC[C@H]4CCCNC4)cccc3n2CCC[C@@H]2CCCNC2)cc1
InChIInChI=1S/C30H41ClN4O2/c31-25-12-14-26(15-13-25)37-22-29-34-30-27(35(29)18-4-8-23-6-2-16-32-20-23)10-1-11-28(30)36-19-5-9-24-7-3-17-33-21-24/h1,10-15,23-24,32-33H,2-9,16-22H2/t23-,24+/m0/s1
InChIKeyKWGDURXIKWPRNZ-BJKOFHAPSA-N
MW525.14 g/mol
LogP6.21
Rot. Bonds12

About 2-[(4-chlorophenoxy)methyl]-4-[3-[(3R)-piperidin-3-yl]propoxy]-1-[3-[(3S)-piperidin-3-yl]propyl]benzimidazole

2-[(4-chlorophenoxy)methyl]-4-[3-[(3R)-piperidin-3-yl]propoxy]-1-[3-[(3S)-piperidin-3-yl]propyl]benzimidazole (PubChem CID 10676562) has the molecular formula C30H41ClN4O2 and a molecular weight of 525.14 g/mol. Its IUPAC name is 2-[(4-chlorophenoxy)methyl]-4-[3-[(3R)-piperidin-3-yl]propoxy]-1-[3-[(3S)-piperidin-3-yl]propyl]benzimidazole.

Molecular Properties

Compound Name2-[(4-chlorophenoxy)methyl]-4-[3-[(3R)-piperidin-3-yl]propoxy]-1-[3-[(3S)-piperidin-3-yl]propyl]benzimidazole
PubChem CID10676562
Molecular FormulaC30H41ClN4O2
Molecular Weight525.14 g/mol
Exact Mass524.29
IUPAC Name2-[(4-chlorophenoxy)methyl]-4-[3-[(3R)-piperidin-3-yl]propoxy]-1-[3-[(3S)-piperidin-3-yl]propyl]benzimidazole
SMILESClc1ccc(OCc2nc3c(OCCC[C@H]4CCCNC4)cccc3n2CCC[C@@H]2CCCNC2)cc1
InChIInChI=1S/C30H41ClN4O2/c31-25-12-14-26(15-13-25)37-22-29-34-30-27(35(29)18-4-8-23-6-2-16-32-20-23)10-1-11-28(30)36-19-5-9-24-7-3-17-33-21-24/h1,10-15,23-24,32-33H,2-9,16-22H2/t23-,24+/m0/s1
InChIKeyKWGDURXIKWPRNZ-BJKOFHAPSA-N
XLogP6.21
TPSA60.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.14
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[(4-chlorophenoxy)methyl]-4-[3-[(3R)-piperidin-3-yl]propoxy]-1-[3-[(3S)-piperidin-3-yl]propyl]benzimidazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenoxy)methyl]-4-[3-[(3R)-piperidin-3-yl]propoxy]-1-[3-[(3S)-piperidin-3-yl]propyl]benzimidazole?
The IUPAC name of 2-[(4-chlorophenoxy)methyl]-4-[3-[(3R)-piperidin-3-yl]propoxy]-1-[3-[(3S)-piperidin-3-yl]propyl]benzimidazole (CID 10676562) is 2-[(4-chlorophenoxy)methyl]-4-[3-[(3R)-piperidin-3-yl]propoxy]-1-[3-[(3S)-piperidin-3-yl]propyl]benzimidazole.
What is the SMILES notation for 2-[(4-chlorophenoxy)methyl]-4-[3-[(3R)-piperidin-3-yl]propoxy]-1-[3-[(3S)-piperidin-3-yl]propyl]benzimidazole?
The canonical SMILES for 2-[(4-chlorophenoxy)methyl]-4-[3-[(3R)-piperidin-3-yl]propoxy]-1-[3-[(3S)-piperidin-3-yl]propyl]benzimidazole is Clc1ccc(OCc2nc3c(OCCC[C@H]4CCCNC4)cccc3n2CCC[C@@H]2CCCNC2)cc1.
What is the InChIKey of 2-[(4-chlorophenoxy)methyl]-4-[3-[(3R)-piperidin-3-yl]propoxy]-1-[3-[(3S)-piperidin-3-yl]propyl]benzimidazole?
The InChIKey is KWGDURXIKWPRNZ-BJKOFHAPSA-N. The full InChI is InChI=1S/C30H41ClN4O2/c31-25-12-14-26(15-13-25)37-22-29-34-30-27(35(29)18-4-8-23-6-2-16-32-20-23)10-1-11-28(30)36-19-5-9-24-7-3-17-33-21-24/h1,10-15,23-24,32-33H,2-9,16-22H2/t23-,24+/m0/s1.
What are the key properties of 2-[(4-chlorophenoxy)methyl]-4-[3-[(3R)-piperidin-3-yl]propoxy]-1-[3-[(3S)-piperidin-3-yl]propyl]benzimidazole?
2-[(4-chlorophenoxy)methyl]-4-[3-[(3R)-piperidin-3-yl]propoxy]-1-[3-[(3S)-piperidin-3-yl]propyl]benzimidazole has a molecular weight of 525.14 g/mol, XLogP of 6.21, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenoxy)methyl]-4-[3-[(3R)-piperidin-3-yl]propoxy]-1-[3-[(3S)-piperidin-3-yl]propyl]benzimidazole is sourced from PubChem (CID 10676562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).