6-[3-(4-phenylpiperazin-1-yl)propoxy]-1H-benzimidazole

C20H24N4O — CID 21276138

IUPAC6-[3-(4-phenylpiperazin-1-yl)propoxy]-1H-benzimidazole
SMILESc1ccc(N2CCN(CCCOc3ccc4nc[nH]c4c3)CC2)cc1
InChIInChI=1S/C20H24N4O/c1-2-5-17(6-3-1)24-12-10-23(11-13-24)9-4-14-25-18-7-8-19-20(15-18)22-16-21-19/h1-3,5-8,15-16H,4,9-14H2,(H,21,22)
InChIKeyRXYZMKZMRDRWHL-UHFFFAOYSA-N
MW336.44 g/mol
LogP3.15
Rot. Bonds6

About 6-[3-(4-phenylpiperazin-1-yl)propoxy]-1H-benzimidazole

6-[3-(4-phenylpiperazin-1-yl)propoxy]-1H-benzimidazole (PubChem CID 21276138) has the molecular formula C20H24N4O and a molecular weight of 336.44 g/mol. Its IUPAC name is 6-[3-(4-phenylpiperazin-1-yl)propoxy]-1H-benzimidazole.

Molecular Properties

Compound Name6-[3-(4-phenylpiperazin-1-yl)propoxy]-1H-benzimidazole
PubChem CID21276138
Molecular FormulaC20H24N4O
Molecular Weight336.44 g/mol
Exact Mass336.20
IUPAC Name6-[3-(4-phenylpiperazin-1-yl)propoxy]-1H-benzimidazole
SMILESc1ccc(N2CCN(CCCOc3ccc4nc[nH]c4c3)CC2)cc1
InChIInChI=1S/C20H24N4O/c1-2-5-17(6-3-1)24-12-10-23(11-13-24)9-4-14-25-18-7-8-19-20(15-18)22-16-21-19/h1-3,5-8,15-16H,4,9-14H2,(H,21,22)
InChIKeyRXYZMKZMRDRWHL-UHFFFAOYSA-N
XLogP3.15
TPSA44.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 53.15
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 6-[3-(4-phenylpiperazin-1-yl)propoxy]-1H-benzimidazole?
The IUPAC name of 6-[3-(4-phenylpiperazin-1-yl)propoxy]-1H-benzimidazole (CID 21276138) is 6-[3-(4-phenylpiperazin-1-yl)propoxy]-1H-benzimidazole.
What is the SMILES notation for 6-[3-(4-phenylpiperazin-1-yl)propoxy]-1H-benzimidazole?
The canonical SMILES for 6-[3-(4-phenylpiperazin-1-yl)propoxy]-1H-benzimidazole is c1ccc(N2CCN(CCCOc3ccc4nc[nH]c4c3)CC2)cc1.
What is the InChIKey of 6-[3-(4-phenylpiperazin-1-yl)propoxy]-1H-benzimidazole?
The InChIKey is RXYZMKZMRDRWHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O/c1-2-5-17(6-3-1)24-12-10-23(11-13-24)9-4-14-25-18-7-8-19-20(15-18)22-16-21-19/h1-3,5-8,15-16H,4,9-14H2,(H,21,22).
What are the key properties of 6-[3-(4-phenylpiperazin-1-yl)propoxy]-1H-benzimidazole?
6-[3-(4-phenylpiperazin-1-yl)propoxy]-1H-benzimidazole has a molecular weight of 336.44 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(4-phenylpiperazin-1-yl)propoxy]-1H-benzimidazole is sourced from PubChem (CID 21276138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).