2-[(4-chlorophenoxy)methyl]-4-(3-piperidin-1-ylpropoxy)-1-(3-piperidin-3-ylpropyl)benzimidazole

C30H41ClN4O2 — CID 10414488

IUPAC2-[(4-chlorophenoxy)methyl]-4-(3-piperidin-1-ylpropoxy)-1-(3-piperidin-3-ylpropyl)benzimidazole
SMILESClc1ccc(OCc2nc3c(OCCCN4CCCCC4)cccc3n2CCCC2CCCNC2)cc1
InChIInChI=1S/C30H41ClN4O2/c31-25-12-14-26(15-13-25)37-23-29-33-30-27(35(29)20-6-9-24-8-5-16-32-22-24)10-4-11-28(30)36-21-7-19-34-17-2-1-3-18-34/h4,10-15,24,32H,1-3,5-9,16-23H2
InChIKeySHFZELZOQAXTFF-UHFFFAOYSA-N
MW525.14 g/mol
LogP6.30
Rot. Bonds12

About 2-[(4-chlorophenoxy)methyl]-4-(3-piperidin-1-ylpropoxy)-1-(3-piperidin-3-ylpropyl)benzimidazole

2-[(4-chlorophenoxy)methyl]-4-(3-piperidin-1-ylpropoxy)-1-(3-piperidin-3-ylpropyl)benzimidazole (PubChem CID 10414488) has the molecular formula C30H41ClN4O2 and a molecular weight of 525.14 g/mol. Its IUPAC name is 2-[(4-chlorophenoxy)methyl]-4-(3-piperidin-1-ylpropoxy)-1-(3-piperidin-3-ylpropyl)benzimidazole.

Molecular Properties

Compound Name2-[(4-chlorophenoxy)methyl]-4-(3-piperidin-1-ylpropoxy)-1-(3-piperidin-3-ylpropyl)benzimidazole
PubChem CID10414488
Molecular FormulaC30H41ClN4O2
Molecular Weight525.14 g/mol
Exact Mass524.29
IUPAC Name2-[(4-chlorophenoxy)methyl]-4-(3-piperidin-1-ylpropoxy)-1-(3-piperidin-3-ylpropyl)benzimidazole
SMILESClc1ccc(OCc2nc3c(OCCCN4CCCCC4)cccc3n2CCCC2CCCNC2)cc1
InChIInChI=1S/C30H41ClN4O2/c31-25-12-14-26(15-13-25)37-23-29-33-30-27(35(29)20-6-9-24-8-5-16-32-22-24)10-4-11-28(30)36-21-7-19-34-17-2-1-3-18-34/h4,10-15,24,32H,1-3,5-9,16-23H2
InChIKeySHFZELZOQAXTFF-UHFFFAOYSA-N
XLogP6.30
TPSA51.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.14
LogP ≤ 56.30
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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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenoxy)methyl]-4-(3-piperidin-1-ylpropoxy)-1-(3-piperidin-3-ylpropyl)benzimidazole?
The IUPAC name of 2-[(4-chlorophenoxy)methyl]-4-(3-piperidin-1-ylpropoxy)-1-(3-piperidin-3-ylpropyl)benzimidazole (CID 10414488) is 2-[(4-chlorophenoxy)methyl]-4-(3-piperidin-1-ylpropoxy)-1-(3-piperidin-3-ylpropyl)benzimidazole.
What is the SMILES notation for 2-[(4-chlorophenoxy)methyl]-4-(3-piperidin-1-ylpropoxy)-1-(3-piperidin-3-ylpropyl)benzimidazole?
The canonical SMILES for 2-[(4-chlorophenoxy)methyl]-4-(3-piperidin-1-ylpropoxy)-1-(3-piperidin-3-ylpropyl)benzimidazole is Clc1ccc(OCc2nc3c(OCCCN4CCCCC4)cccc3n2CCCC2CCCNC2)cc1.
What is the InChIKey of 2-[(4-chlorophenoxy)methyl]-4-(3-piperidin-1-ylpropoxy)-1-(3-piperidin-3-ylpropyl)benzimidazole?
The InChIKey is SHFZELZOQAXTFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41ClN4O2/c31-25-12-14-26(15-13-25)37-23-29-33-30-27(35(29)20-6-9-24-8-5-16-32-22-24)10-4-11-28(30)36-21-7-19-34-17-2-1-3-18-34/h4,10-15,24,32H,1-3,5-9,16-23H2.
What are the key properties of 2-[(4-chlorophenoxy)methyl]-4-(3-piperidin-1-ylpropoxy)-1-(3-piperidin-3-ylpropyl)benzimidazole?
2-[(4-chlorophenoxy)methyl]-4-(3-piperidin-1-ylpropoxy)-1-(3-piperidin-3-ylpropyl)benzimidazole has a molecular weight of 525.14 g/mol, XLogP of 6.30, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenoxy)methyl]-4-(3-piperidin-1-ylpropoxy)-1-(3-piperidin-3-ylpropyl)benzimidazole is sourced from PubChem (CID 10414488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).