2-[4-[3-[4-(3-chlorophenyl)piperazin-1-yl]propoxy]phenyl]-1H-benzimidazole

C26H27ClN4O — CID 15817169

IUPAC2-[4-[3-[4-(3-chlorophenyl)piperazin-1-yl]propoxy]phenyl]-1H-benzimidazole
SMILESClc1cccc(N2CCN(CCCOc3ccc(-c4nc5ccccc5[nH]4)cc3)CC2)c1
InChIInChI=1S/C26H27ClN4O/c27-21-5-3-6-22(19-21)31-16-14-30(15-17-31)13-4-18-32-23-11-9-20(10-12-23)26-28-24-7-1-2-8-25(24)29-26/h1-3,5-12,19H,4,13-18H2,(H,28,29)
InChIKeyKHGQUBQJPRFGKU-UHFFFAOYSA-N
MW446.98 g/mol
LogP5.47
Rot. Bonds7

About 2-[4-[3-[4-(3-chlorophenyl)piperazin-1-yl]propoxy]phenyl]-1H-benzimidazole

2-[4-[3-[4-(3-chlorophenyl)piperazin-1-yl]propoxy]phenyl]-1H-benzimidazole (PubChem CID 15817169) has the molecular formula C26H27ClN4O and a molecular weight of 446.98 g/mol. Its IUPAC name is 2-[4-[3-[4-(3-chlorophenyl)piperazin-1-yl]propoxy]phenyl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[4-[3-[4-(3-chlorophenyl)piperazin-1-yl]propoxy]phenyl]-1H-benzimidazole
PubChem CID15817169
Molecular FormulaC26H27ClN4O
Molecular Weight446.98 g/mol
Exact Mass446.19
IUPAC Name2-[4-[3-[4-(3-chlorophenyl)piperazin-1-yl]propoxy]phenyl]-1H-benzimidazole
SMILESClc1cccc(N2CCN(CCCOc3ccc(-c4nc5ccccc5[nH]4)cc3)CC2)c1
InChIInChI=1S/C26H27ClN4O/c27-21-5-3-6-22(19-21)31-16-14-30(15-17-31)13-4-18-32-23-11-9-20(10-12-23)26-28-24-7-1-2-8-25(24)29-26/h1-3,5-12,19H,4,13-18H2,(H,28,29)
InChIKeyKHGQUBQJPRFGKU-UHFFFAOYSA-N
XLogP5.47
TPSA44.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.98
LogP ≤ 55.47
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-[4-(3-chlorophenyl)piperazin-1-yl]propoxy]phenyl]-1H-benzimidazole?
The IUPAC name of 2-[4-[3-[4-(3-chlorophenyl)piperazin-1-yl]propoxy]phenyl]-1H-benzimidazole (CID 15817169) is 2-[4-[3-[4-(3-chlorophenyl)piperazin-1-yl]propoxy]phenyl]-1H-benzimidazole.
What is the SMILES notation for 2-[4-[3-[4-(3-chlorophenyl)piperazin-1-yl]propoxy]phenyl]-1H-benzimidazole?
The canonical SMILES for 2-[4-[3-[4-(3-chlorophenyl)piperazin-1-yl]propoxy]phenyl]-1H-benzimidazole is Clc1cccc(N2CCN(CCCOc3ccc(-c4nc5ccccc5[nH]4)cc3)CC2)c1.
What is the InChIKey of 2-[4-[3-[4-(3-chlorophenyl)piperazin-1-yl]propoxy]phenyl]-1H-benzimidazole?
The InChIKey is KHGQUBQJPRFGKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN4O/c27-21-5-3-6-22(19-21)31-16-14-30(15-17-31)13-4-18-32-23-11-9-20(10-12-23)26-28-24-7-1-2-8-25(24)29-26/h1-3,5-12,19H,4,13-18H2,(H,28,29).
What are the key properties of 2-[4-[3-[4-(3-chlorophenyl)piperazin-1-yl]propoxy]phenyl]-1H-benzimidazole?
2-[4-[3-[4-(3-chlorophenyl)piperazin-1-yl]propoxy]phenyl]-1H-benzimidazole has a molecular weight of 446.98 g/mol, XLogP of 5.47, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[4-(3-chlorophenyl)piperazin-1-yl]propoxy]phenyl]-1H-benzimidazole is sourced from PubChem (CID 15817169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).