2-[4-(3-piperidin-1-ylpropoxy)phenoxy]-1H-benzimidazole

C21H25N3O2 — CID 24901595

IUPAC2-[4-(3-piperidin-1-ylpropoxy)phenoxy]-1H-benzimidazole
SMILESc1ccc2[nH]c(Oc3ccc(OCCCN4CCCCC4)cc3)nc2c1
InChIInChI=1S/C21H25N3O2/c1-4-13-24(14-5-1)15-6-16-25-17-9-11-18(12-10-17)26-21-22-19-7-2-3-8-20(19)23-21/h2-3,7-12H,1,4-6,13-16H2,(H,22,23)
InChIKeyODJODTWJYGPSFX-UHFFFAOYSA-N
MW351.45 g/mol
LogP4.61
Rot. Bonds7

About 2-[4-(3-piperidin-1-ylpropoxy)phenoxy]-1H-benzimidazole

2-[4-(3-piperidin-1-ylpropoxy)phenoxy]-1H-benzimidazole (PubChem CID 24901595) has the molecular formula C21H25N3O2 and a molecular weight of 351.45 g/mol. Its IUPAC name is 2-[4-(3-piperidin-1-ylpropoxy)phenoxy]-1H-benzimidazole.

Molecular Properties

Compound Name2-[4-(3-piperidin-1-ylpropoxy)phenoxy]-1H-benzimidazole
PubChem CID24901595
Molecular FormulaC21H25N3O2
Molecular Weight351.45 g/mol
Exact Mass351.19
IUPAC Name2-[4-(3-piperidin-1-ylpropoxy)phenoxy]-1H-benzimidazole
SMILESc1ccc2[nH]c(Oc3ccc(OCCCN4CCCCC4)cc3)nc2c1
InChIInChI=1S/C21H25N3O2/c1-4-13-24(14-5-1)15-6-16-25-17-9-11-18(12-10-17)26-21-22-19-7-2-3-8-20(19)23-21/h2-3,7-12H,1,4-6,13-16H2,(H,22,23)
InChIKeyODJODTWJYGPSFX-UHFFFAOYSA-N
XLogP4.61
TPSA50.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(3-piperidin-1-ylpropoxy)phenoxy]-1H-benzimidazole?
The IUPAC name of 2-[4-(3-piperidin-1-ylpropoxy)phenoxy]-1H-benzimidazole (CID 24901595) is 2-[4-(3-piperidin-1-ylpropoxy)phenoxy]-1H-benzimidazole.
What is the SMILES notation for 2-[4-(3-piperidin-1-ylpropoxy)phenoxy]-1H-benzimidazole?
The canonical SMILES for 2-[4-(3-piperidin-1-ylpropoxy)phenoxy]-1H-benzimidazole is c1ccc2[nH]c(Oc3ccc(OCCCN4CCCCC4)cc3)nc2c1.
What is the InChIKey of 2-[4-(3-piperidin-1-ylpropoxy)phenoxy]-1H-benzimidazole?
The InChIKey is ODJODTWJYGPSFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2/c1-4-13-24(14-5-1)15-6-16-25-17-9-11-18(12-10-17)26-21-22-19-7-2-3-8-20(19)23-21/h2-3,7-12H,1,4-6,13-16H2,(H,22,23).
What are the key properties of 2-[4-(3-piperidin-1-ylpropoxy)phenoxy]-1H-benzimidazole?
2-[4-(3-piperidin-1-ylpropoxy)phenoxy]-1H-benzimidazole has a molecular weight of 351.45 g/mol, XLogP of 4.61, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-piperidin-1-ylpropoxy)phenoxy]-1H-benzimidazole is sourced from PubChem (CID 24901595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).