3-[5-(4-benzhydrylpiperazin-1-yl)pentyl]-1H-benzimidazol-2-one

C29H34N4O — CID 10027000

IUPAC3-[5-(4-benzhydrylpiperazin-1-yl)pentyl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1CCCCCN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C29H34N4O/c34-29-30-26-16-8-9-17-27(26)33(29)19-11-3-10-18-31-20-22-32(23-21-31)28(24-12-4-1-5-13-24)25-14-6-2-7-15-25/h1-2,4-9,12-17,28H,3,10-11,18-23H2,(H,30,34)
InChIKeyCXRHEXWLYWNUKQ-UHFFFAOYSA-N
MW454.62 g/mol
LogP4.91
Rot. Bonds9

About 3-[5-(4-benzhydrylpiperazin-1-yl)pentyl]-1H-benzimidazol-2-one

3-[5-(4-benzhydrylpiperazin-1-yl)pentyl]-1H-benzimidazol-2-one (PubChem CID 10027000) has the molecular formula C29H34N4O and a molecular weight of 454.62 g/mol. Its IUPAC name is 3-[5-(4-benzhydrylpiperazin-1-yl)pentyl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[5-(4-benzhydrylpiperazin-1-yl)pentyl]-1H-benzimidazol-2-one
PubChem CID10027000
Molecular FormulaC29H34N4O
Molecular Weight454.62 g/mol
Exact Mass454.27
IUPAC Name3-[5-(4-benzhydrylpiperazin-1-yl)pentyl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1CCCCCN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C29H34N4O/c34-29-30-26-16-8-9-17-27(26)33(29)19-11-3-10-18-31-20-22-32(23-21-31)28(24-12-4-1-5-13-24)25-14-6-2-7-15-25/h1-2,4-9,12-17,28H,3,10-11,18-23H2,(H,30,34)
InChIKeyCXRHEXWLYWNUKQ-UHFFFAOYSA-N
XLogP4.91
TPSA44.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.62
LogP ≤ 54.91
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 3-[5-(4-benzhydrylpiperazin-1-yl)pentyl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[5-(4-benzhydrylpiperazin-1-yl)pentyl]-1H-benzimidazol-2-one (CID 10027000) is 3-[5-(4-benzhydrylpiperazin-1-yl)pentyl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[5-(4-benzhydrylpiperazin-1-yl)pentyl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[5-(4-benzhydrylpiperazin-1-yl)pentyl]-1H-benzimidazol-2-one is O=c1[nH]c2ccccc2n1CCCCCN1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 3-[5-(4-benzhydrylpiperazin-1-yl)pentyl]-1H-benzimidazol-2-one?
The InChIKey is CXRHEXWLYWNUKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O/c34-29-30-26-16-8-9-17-27(26)33(29)19-11-3-10-18-31-20-22-32(23-21-31)28(24-12-4-1-5-13-24)25-14-6-2-7-15-25/h1-2,4-9,12-17,28H,3,10-11,18-23H2,(H,30,34).
What are the key properties of 3-[5-(4-benzhydrylpiperazin-1-yl)pentyl]-1H-benzimidazol-2-one?
3-[5-(4-benzhydrylpiperazin-1-yl)pentyl]-1H-benzimidazol-2-one has a molecular weight of 454.62 g/mol, XLogP of 4.91, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-benzhydrylpiperazin-1-yl)pentyl]-1H-benzimidazol-2-one is sourced from PubChem (CID 10027000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).