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

C30H41ClN4O2 — CID 10842778

IUPAC2-[(4-chlorophenoxy)methyl]-4-(3-piperidin-4-ylpropoxy)-1-(3-piperidin-3-ylpropyl)benzimidazole
SMILESClc1ccc(OCc2nc3c(OCCCC4CCNCC4)cccc3n2CCCC2CCCNC2)cc1
InChIInChI=1S/C30H41ClN4O2/c31-25-10-12-26(13-11-25)37-22-29-34-30-27(35(29)19-3-6-24-5-2-16-33-21-24)8-1-9-28(30)36-20-4-7-23-14-17-32-18-15-23/h1,8-13,23-24,32-33H,2-7,14-22H2
InChIKeyQLXBJIWDROVPHJ-UHFFFAOYSA-N
MW525.14 g/mol
LogP6.21
Rot. Bonds12

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

2-[(4-chlorophenoxy)methyl]-4-(3-piperidin-4-ylpropoxy)-1-(3-piperidin-3-ylpropyl)benzimidazole (PubChem CID 10842778) 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-4-ylpropoxy)-1-(3-piperidin-3-ylpropyl)benzimidazole.

Molecular Properties

Compound Name2-[(4-chlorophenoxy)methyl]-4-(3-piperidin-4-ylpropoxy)-1-(3-piperidin-3-ylpropyl)benzimidazole
PubChem CID10842778
Molecular FormulaC30H41ClN4O2
Molecular Weight525.14 g/mol
Exact Mass524.29
IUPAC Name2-[(4-chlorophenoxy)methyl]-4-(3-piperidin-4-ylpropoxy)-1-(3-piperidin-3-ylpropyl)benzimidazole
SMILESClc1ccc(OCc2nc3c(OCCCC4CCNCC4)cccc3n2CCCC2CCCNC2)cc1
InChIInChI=1S/C30H41ClN4O2/c31-25-10-12-26(13-11-25)37-22-29-34-30-27(35(29)19-3-6-24-5-2-16-33-21-24)8-1-9-28(30)36-20-4-7-23-14-17-32-18-15-23/h1,8-13,23-24,32-33H,2-7,14-22H2
InChIKeyQLXBJIWDROVPHJ-UHFFFAOYSA-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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenoxy)methyl]-4-(3-piperidin-4-ylpropoxy)-1-(3-piperidin-3-ylpropyl)benzimidazole?
The IUPAC name of 2-[(4-chlorophenoxy)methyl]-4-(3-piperidin-4-ylpropoxy)-1-(3-piperidin-3-ylpropyl)benzimidazole (CID 10842778) is 2-[(4-chlorophenoxy)methyl]-4-(3-piperidin-4-ylpropoxy)-1-(3-piperidin-3-ylpropyl)benzimidazole.
What is the SMILES notation for 2-[(4-chlorophenoxy)methyl]-4-(3-piperidin-4-ylpropoxy)-1-(3-piperidin-3-ylpropyl)benzimidazole?
The canonical SMILES for 2-[(4-chlorophenoxy)methyl]-4-(3-piperidin-4-ylpropoxy)-1-(3-piperidin-3-ylpropyl)benzimidazole is Clc1ccc(OCc2nc3c(OCCCC4CCNCC4)cccc3n2CCCC2CCCNC2)cc1.
What is the InChIKey of 2-[(4-chlorophenoxy)methyl]-4-(3-piperidin-4-ylpropoxy)-1-(3-piperidin-3-ylpropyl)benzimidazole?
The InChIKey is QLXBJIWDROVPHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41ClN4O2/c31-25-10-12-26(13-11-25)37-22-29-34-30-27(35(29)19-3-6-24-5-2-16-33-21-24)8-1-9-28(30)36-20-4-7-23-14-17-32-18-15-23/h1,8-13,23-24,32-33H,2-7,14-22H2.
What are the key properties of 2-[(4-chlorophenoxy)methyl]-4-(3-piperidin-4-ylpropoxy)-1-(3-piperidin-3-ylpropyl)benzimidazole?
2-[(4-chlorophenoxy)methyl]-4-(3-piperidin-4-ylpropoxy)-1-(3-piperidin-3-ylpropyl)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-piperidin-4-ylpropoxy)-1-(3-piperidin-3-ylpropyl)benzimidazole is sourced from PubChem (CID 10842778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).