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

C28H32N4O — CID 10026271

IUPAC3-[4-(4-benzhydrylpiperazin-1-yl)butyl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1CCCCN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C28H32N4O/c33-28-29-25-15-7-8-16-26(25)32(28)18-10-9-17-30-19-21-31(22-20-30)27(23-11-3-1-4-12-23)24-13-5-2-6-14-24/h1-8,11-16,27H,9-10,17-22H2,(H,29,33)
InChIKeyCSGDKMXBAQRYNT-UHFFFAOYSA-N
MW440.59 g/mol
LogP4.52
Rot. Bonds8

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

3-[4-(4-benzhydrylpiperazin-1-yl)butyl]-1H-benzimidazol-2-one (PubChem CID 10026271) has the molecular formula C28H32N4O and a molecular weight of 440.59 g/mol. Its IUPAC name is 3-[4-(4-benzhydrylpiperazin-1-yl)butyl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[4-(4-benzhydrylpiperazin-1-yl)butyl]-1H-benzimidazol-2-one
PubChem CID10026271
Molecular FormulaC28H32N4O
Molecular Weight440.59 g/mol
Exact Mass440.26
IUPAC Name3-[4-(4-benzhydrylpiperazin-1-yl)butyl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1CCCCN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C28H32N4O/c33-28-29-25-15-7-8-16-26(25)32(28)18-10-9-17-30-19-21-31(22-20-30)27(23-11-3-1-4-12-23)24-13-5-2-6-14-24/h1-8,11-16,27H,9-10,17-22H2,(H,29,33)
InChIKeyCSGDKMXBAQRYNT-UHFFFAOYSA-N
XLogP4.52
TPSA44.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.59
LogP ≤ 54.52
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-[4-(4-benzhydrylpiperazin-1-yl)butyl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[4-(4-benzhydrylpiperazin-1-yl)butyl]-1H-benzimidazol-2-one (CID 10026271) is 3-[4-(4-benzhydrylpiperazin-1-yl)butyl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[4-(4-benzhydrylpiperazin-1-yl)butyl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[4-(4-benzhydrylpiperazin-1-yl)butyl]-1H-benzimidazol-2-one is O=c1[nH]c2ccccc2n1CCCCN1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 3-[4-(4-benzhydrylpiperazin-1-yl)butyl]-1H-benzimidazol-2-one?
The InChIKey is CSGDKMXBAQRYNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O/c33-28-29-25-15-7-8-16-26(25)32(28)18-10-9-17-30-19-21-31(22-20-30)27(23-11-3-1-4-12-23)24-13-5-2-6-14-24/h1-8,11-16,27H,9-10,17-22H2,(H,29,33).
What are the key properties of 3-[4-(4-benzhydrylpiperazin-1-yl)butyl]-1H-benzimidazol-2-one?
3-[4-(4-benzhydrylpiperazin-1-yl)butyl]-1H-benzimidazol-2-one has a molecular weight of 440.59 g/mol, XLogP of 4.52, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-benzhydrylpiperazin-1-yl)butyl]-1H-benzimidazol-2-one is sourced from PubChem (CID 10026271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).