6-chloro-2-[4-[3-(4-phenylpiperazin-1-yl)propoxy]phenyl]-1H-benzimidazole

C26H27ClN4O — CID 46502786

IUPAC6-chloro-2-[4-[3-(4-phenylpiperazin-1-yl)propoxy]phenyl]-1H-benzimidazole
SMILESClc1ccc2nc(-c3ccc(OCCCN4CCN(c5ccccc5)CC4)cc3)[nH]c2c1
InChIInChI=1S/C26H27ClN4O/c27-21-9-12-24-25(19-21)29-26(28-24)20-7-10-23(11-8-20)32-18-4-13-30-14-16-31(17-15-30)22-5-2-1-3-6-22/h1-3,5-12,19H,4,13-18H2,(H,28,29)
InChIKeySGXRQWSQRWSZTI-UHFFFAOYSA-N
MW446.98 g/mol
LogP5.47
Rot. Bonds7

About 6-chloro-2-[4-[3-(4-phenylpiperazin-1-yl)propoxy]phenyl]-1H-benzimidazole

6-chloro-2-[4-[3-(4-phenylpiperazin-1-yl)propoxy]phenyl]-1H-benzimidazole (PubChem CID 46502786) has the molecular formula C26H27ClN4O and a molecular weight of 446.98 g/mol. Its IUPAC name is 6-chloro-2-[4-[3-(4-phenylpiperazin-1-yl)propoxy]phenyl]-1H-benzimidazole.

Molecular Properties

Compound Name6-chloro-2-[4-[3-(4-phenylpiperazin-1-yl)propoxy]phenyl]-1H-benzimidazole
PubChem CID46502786
Molecular FormulaC26H27ClN4O
Molecular Weight446.98 g/mol
Exact Mass446.19
IUPAC Name6-chloro-2-[4-[3-(4-phenylpiperazin-1-yl)propoxy]phenyl]-1H-benzimidazole
SMILESClc1ccc2nc(-c3ccc(OCCCN4CCN(c5ccccc5)CC4)cc3)[nH]c2c1
InChIInChI=1S/C26H27ClN4O/c27-21-9-12-24-25(19-21)29-26(28-24)20-7-10-23(11-8-20)32-18-4-13-30-14-16-31(17-15-30)22-5-2-1-3-6-22/h1-3,5-12,19H,4,13-18H2,(H,28,29)
InChIKeySGXRQWSQRWSZTI-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 6-chloro-2-[4-[3-(4-phenylpiperazin-1-yl)propoxy]phenyl]-1H-benzimidazole?
The IUPAC name of 6-chloro-2-[4-[3-(4-phenylpiperazin-1-yl)propoxy]phenyl]-1H-benzimidazole (CID 46502786) is 6-chloro-2-[4-[3-(4-phenylpiperazin-1-yl)propoxy]phenyl]-1H-benzimidazole.
What is the SMILES notation for 6-chloro-2-[4-[3-(4-phenylpiperazin-1-yl)propoxy]phenyl]-1H-benzimidazole?
The canonical SMILES for 6-chloro-2-[4-[3-(4-phenylpiperazin-1-yl)propoxy]phenyl]-1H-benzimidazole is Clc1ccc2nc(-c3ccc(OCCCN4CCN(c5ccccc5)CC4)cc3)[nH]c2c1.
What is the InChIKey of 6-chloro-2-[4-[3-(4-phenylpiperazin-1-yl)propoxy]phenyl]-1H-benzimidazole?
The InChIKey is SGXRQWSQRWSZTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN4O/c27-21-9-12-24-25(19-21)29-26(28-24)20-7-10-23(11-8-20)32-18-4-13-30-14-16-31(17-15-30)22-5-2-1-3-6-22/h1-3,5-12,19H,4,13-18H2,(H,28,29).
What are the key properties of 6-chloro-2-[4-[3-(4-phenylpiperazin-1-yl)propoxy]phenyl]-1H-benzimidazole?
6-chloro-2-[4-[3-(4-phenylpiperazin-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 6-chloro-2-[4-[3-(4-phenylpiperazin-1-yl)propoxy]phenyl]-1H-benzimidazole is sourced from PubChem (CID 46502786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).