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

C21H26N4O — CID 23369455

IUPAC3-[4-(4-phenylpiperazin-1-yl)butyl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1CCCCN1CCN(c2ccccc2)CC1
InChIInChI=1S/C21H26N4O/c26-21-22-19-10-4-5-11-20(19)25(21)13-7-6-12-23-14-16-24(17-15-23)18-8-2-1-3-9-18/h1-5,8-11H,6-7,12-17H2,(H,22,26)
InChIKeyRBFHCAHIEQNMRT-UHFFFAOYSA-N
MW350.47 g/mol
LogP2.93
Rot. Bonds6

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

3-[4-(4-phenylpiperazin-1-yl)butyl]-1H-benzimidazol-2-one (PubChem CID 23369455) has the molecular formula C21H26N4O and a molecular weight of 350.47 g/mol. Its IUPAC name is 3-[4-(4-phenylpiperazin-1-yl)butyl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[4-(4-phenylpiperazin-1-yl)butyl]-1H-benzimidazol-2-one
PubChem CID23369455
Molecular FormulaC21H26N4O
Molecular Weight350.47 g/mol
Exact Mass350.21
IUPAC Name3-[4-(4-phenylpiperazin-1-yl)butyl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1CCCCN1CCN(c2ccccc2)CC1
InChIInChI=1S/C21H26N4O/c26-21-22-19-10-4-5-11-20(19)25(21)13-7-6-12-23-14-16-24(17-15-23)18-8-2-1-3-9-18/h1-5,8-11H,6-7,12-17H2,(H,22,26)
InChIKeyRBFHCAHIEQNMRT-UHFFFAOYSA-N
XLogP2.93
TPSA44.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 52.93
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-phenylpiperazin-1-yl)butyl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[4-(4-phenylpiperazin-1-yl)butyl]-1H-benzimidazol-2-one (CID 23369455) is 3-[4-(4-phenylpiperazin-1-yl)butyl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[4-(4-phenylpiperazin-1-yl)butyl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[4-(4-phenylpiperazin-1-yl)butyl]-1H-benzimidazol-2-one is O=c1[nH]c2ccccc2n1CCCCN1CCN(c2ccccc2)CC1.
What is the InChIKey of 3-[4-(4-phenylpiperazin-1-yl)butyl]-1H-benzimidazol-2-one?
The InChIKey is RBFHCAHIEQNMRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O/c26-21-22-19-10-4-5-11-20(19)25(21)13-7-6-12-23-14-16-24(17-15-23)18-8-2-1-3-9-18/h1-5,8-11H,6-7,12-17H2,(H,22,26).
What are the key properties of 3-[4-(4-phenylpiperazin-1-yl)butyl]-1H-benzimidazol-2-one?
3-[4-(4-phenylpiperazin-1-yl)butyl]-1H-benzimidazol-2-one has a molecular weight of 350.47 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-phenylpiperazin-1-yl)butyl]-1H-benzimidazol-2-one is sourced from PubChem (CID 23369455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).