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

C27H30N4O2 — CID 10456040

IUPAC2-[4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]-1H-benzimidazole
SMILESCOc1ccccc1N1CCN(CCCOc2ccc(-c3nc4ccccc4[nH]3)cc2)CC1
InChIInChI=1S/C27H30N4O2/c1-32-26-10-5-4-9-25(26)31-18-16-30(17-19-31)15-6-20-33-22-13-11-21(12-14-22)27-28-23-7-2-3-8-24(23)29-27/h2-5,7-14H,6,15-20H2,1H3,(H,28,29)
InChIKeyWWABSSMRPUCUEJ-UHFFFAOYSA-N
MW442.56 g/mol
LogP4.83
Rot. Bonds8

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

2-[4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]-1H-benzimidazole (PubChem CID 10456040) has the molecular formula C27H30N4O2 and a molecular weight of 442.56 g/mol. Its IUPAC name is 2-[4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]-1H-benzimidazole
PubChem CID10456040
Molecular FormulaC27H30N4O2
Molecular Weight442.56 g/mol
Exact Mass442.24
IUPAC Name2-[4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]-1H-benzimidazole
SMILESCOc1ccccc1N1CCN(CCCOc2ccc(-c3nc4ccccc4[nH]3)cc2)CC1
InChIInChI=1S/C27H30N4O2/c1-32-26-10-5-4-9-25(26)31-18-16-30(17-19-31)15-6-20-33-22-13-11-21(12-14-22)27-28-23-7-2-3-8-24(23)29-27/h2-5,7-14H,6,15-20H2,1H3,(H,28,29)
InChIKeyWWABSSMRPUCUEJ-UHFFFAOYSA-N
XLogP4.83
TPSA53.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(2-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]-1H-benzimidazole?
The IUPAC name of 2-[4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]-1H-benzimidazole (CID 10456040) is 2-[4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]-1H-benzimidazole.
What is the SMILES notation for 2-[4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]-1H-benzimidazole?
The canonical SMILES for 2-[4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]-1H-benzimidazole is COc1ccccc1N1CCN(CCCOc2ccc(-c3nc4ccccc4[nH]3)cc2)CC1.
What is the InChIKey of 2-[4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]-1H-benzimidazole?
The InChIKey is WWABSSMRPUCUEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O2/c1-32-26-10-5-4-9-25(26)31-18-16-30(17-19-31)15-6-20-33-22-13-11-21(12-14-22)27-28-23-7-2-3-8-24(23)29-27/h2-5,7-14H,6,15-20H2,1H3,(H,28,29).
What are the key properties of 2-[4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]-1H-benzimidazole?
2-[4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]-1H-benzimidazole has a molecular weight of 442.56 g/mol, XLogP of 4.83, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]-1H-benzimidazole is sourced from PubChem (CID 10456040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).