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

C23H28ClN3O — CID 15421872

IUPAC2-[(4-chlorophenoxy)methyl]-4-methyl-1-(3-piperidin-4-ylpropyl)benzimidazole
SMILESCc1cccc2c1nc(COc1ccc(Cl)cc1)n2CCCC1CCNCC1
InChIInChI=1S/C23H28ClN3O/c1-17-4-2-6-21-23(17)26-22(16-28-20-9-7-19(24)8-10-20)27(21)15-3-5-18-11-13-25-14-12-18/h2,4,6-10,18,25H,3,5,11-16H2,1H3
InChIKeyDEDJLZPXLMZMCJ-UHFFFAOYSA-N
MW397.95 g/mol
LogP5.36
Rot. Bonds7

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

2-[(4-chlorophenoxy)methyl]-4-methyl-1-(3-piperidin-4-ylpropyl)benzimidazole (PubChem CID 15421872) has the molecular formula C23H28ClN3O and a molecular weight of 397.95 g/mol. Its IUPAC name is 2-[(4-chlorophenoxy)methyl]-4-methyl-1-(3-piperidin-4-ylpropyl)benzimidazole.

Molecular Properties

Compound Name2-[(4-chlorophenoxy)methyl]-4-methyl-1-(3-piperidin-4-ylpropyl)benzimidazole
PubChem CID15421872
Molecular FormulaC23H28ClN3O
Molecular Weight397.95 g/mol
Exact Mass397.19
IUPAC Name2-[(4-chlorophenoxy)methyl]-4-methyl-1-(3-piperidin-4-ylpropyl)benzimidazole
SMILESCc1cccc2c1nc(COc1ccc(Cl)cc1)n2CCCC1CCNCC1
InChIInChI=1S/C23H28ClN3O/c1-17-4-2-6-21-23(17)26-22(16-28-20-9-7-19(24)8-10-20)27(21)15-3-5-18-11-13-25-14-12-18/h2,4,6-10,18,25H,3,5,11-16H2,1H3
InChIKeyDEDJLZPXLMZMCJ-UHFFFAOYSA-N
XLogP5.36
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.95
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenoxy)methyl]-4-methyl-1-(3-piperidin-4-ylpropyl)benzimidazole?
The IUPAC name of 2-[(4-chlorophenoxy)methyl]-4-methyl-1-(3-piperidin-4-ylpropyl)benzimidazole (CID 15421872) is 2-[(4-chlorophenoxy)methyl]-4-methyl-1-(3-piperidin-4-ylpropyl)benzimidazole.
What is the SMILES notation for 2-[(4-chlorophenoxy)methyl]-4-methyl-1-(3-piperidin-4-ylpropyl)benzimidazole?
The canonical SMILES for 2-[(4-chlorophenoxy)methyl]-4-methyl-1-(3-piperidin-4-ylpropyl)benzimidazole is Cc1cccc2c1nc(COc1ccc(Cl)cc1)n2CCCC1CCNCC1.
What is the InChIKey of 2-[(4-chlorophenoxy)methyl]-4-methyl-1-(3-piperidin-4-ylpropyl)benzimidazole?
The InChIKey is DEDJLZPXLMZMCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN3O/c1-17-4-2-6-21-23(17)26-22(16-28-20-9-7-19(24)8-10-20)27(21)15-3-5-18-11-13-25-14-12-18/h2,4,6-10,18,25H,3,5,11-16H2,1H3.
What are the key properties of 2-[(4-chlorophenoxy)methyl]-4-methyl-1-(3-piperidin-4-ylpropyl)benzimidazole?
2-[(4-chlorophenoxy)methyl]-4-methyl-1-(3-piperidin-4-ylpropyl)benzimidazole has a molecular weight of 397.95 g/mol, XLogP of 5.36, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenoxy)methyl]-4-methyl-1-(3-piperidin-4-ylpropyl)benzimidazole is sourced from PubChem (CID 15421872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).