1-[4-(4-benzhydrylpiperazin-1-yl)butyl]-2-methylbenzimidazole

C29H34N4 — CID 13105560

IUPAC1-[4-(4-benzhydrylpiperazin-1-yl)butyl]-2-methylbenzimidazole
SMILESCc1nc2ccccc2n1CCCCN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C29H34N4/c1-24-30-27-16-8-9-17-28(27)33(24)19-11-10-18-31-20-22-32(23-21-31)29(25-12-4-2-5-13-25)26-14-6-3-7-15-26/h2-9,12-17,29H,10-11,18-23H2,1H3
InChIKeyRCSPIKNYHXQPMW-UHFFFAOYSA-N
MW438.62 g/mol
LogP5.53
Rot. Bonds8

About 1-[4-(4-benzhydrylpiperazin-1-yl)butyl]-2-methylbenzimidazole

1-[4-(4-benzhydrylpiperazin-1-yl)butyl]-2-methylbenzimidazole (PubChem CID 13105560) has the molecular formula C29H34N4 and a molecular weight of 438.62 g/mol. Its IUPAC name is 1-[4-(4-benzhydrylpiperazin-1-yl)butyl]-2-methylbenzimidazole.

Molecular Properties

Compound Name1-[4-(4-benzhydrylpiperazin-1-yl)butyl]-2-methylbenzimidazole
PubChem CID13105560
Molecular FormulaC29H34N4
Molecular Weight438.62 g/mol
Exact Mass438.28
IUPAC Name1-[4-(4-benzhydrylpiperazin-1-yl)butyl]-2-methylbenzimidazole
SMILESCc1nc2ccccc2n1CCCCN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C29H34N4/c1-24-30-27-16-8-9-17-28(27)33(24)19-11-10-18-31-20-22-32(23-21-31)29(25-12-4-2-5-13-25)26-14-6-3-7-15-26/h2-9,12-17,29H,10-11,18-23H2,1H3
InChIKeyRCSPIKNYHXQPMW-UHFFFAOYSA-N
XLogP5.53
TPSA24.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.62
LogP ≤ 55.53
H-Bond Donors ≤ 50
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 1-[4-(4-benzhydrylpiperazin-1-yl)butyl]-2-methylbenzimidazole?
The IUPAC name of 1-[4-(4-benzhydrylpiperazin-1-yl)butyl]-2-methylbenzimidazole (CID 13105560) is 1-[4-(4-benzhydrylpiperazin-1-yl)butyl]-2-methylbenzimidazole.
What is the SMILES notation for 1-[4-(4-benzhydrylpiperazin-1-yl)butyl]-2-methylbenzimidazole?
The canonical SMILES for 1-[4-(4-benzhydrylpiperazin-1-yl)butyl]-2-methylbenzimidazole is Cc1nc2ccccc2n1CCCCN1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 1-[4-(4-benzhydrylpiperazin-1-yl)butyl]-2-methylbenzimidazole?
The InChIKey is RCSPIKNYHXQPMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4/c1-24-30-27-16-8-9-17-28(27)33(24)19-11-10-18-31-20-22-32(23-21-31)29(25-12-4-2-5-13-25)26-14-6-3-7-15-26/h2-9,12-17,29H,10-11,18-23H2,1H3.
What are the key properties of 1-[4-(4-benzhydrylpiperazin-1-yl)butyl]-2-methylbenzimidazole?
1-[4-(4-benzhydrylpiperazin-1-yl)butyl]-2-methylbenzimidazole has a molecular weight of 438.62 g/mol, XLogP of 5.53, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-benzhydrylpiperazin-1-yl)butyl]-2-methylbenzimidazole is sourced from PubChem (CID 13105560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).