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

C25H28N4O — CID 23369427

IUPAC3-[4-(4-naphthalen-1-ylpiperazin-1-yl)butyl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1CCCCN1CCN(c2cccc3ccccc23)CC1
InChIInChI=1S/C25H28N4O/c30-25-26-22-11-3-4-12-24(22)29(25)15-6-5-14-27-16-18-28(19-17-27)23-13-7-9-20-8-1-2-10-21(20)23/h1-4,7-13H,5-6,14-19H2,(H,26,30)
InChIKeyIMDGHZZMVZALBZ-UHFFFAOYSA-N
MW400.53 g/mol
LogP4.09
Rot. Bonds6

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

3-[4-(4-naphthalen-1-ylpiperazin-1-yl)butyl]-1H-benzimidazol-2-one (PubChem CID 23369427) has the molecular formula C25H28N4O and a molecular weight of 400.53 g/mol. Its IUPAC name is 3-[4-(4-naphthalen-1-ylpiperazin-1-yl)butyl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[4-(4-naphthalen-1-ylpiperazin-1-yl)butyl]-1H-benzimidazol-2-one
PubChem CID23369427
Molecular FormulaC25H28N4O
Molecular Weight400.53 g/mol
Exact Mass400.23
IUPAC Name3-[4-(4-naphthalen-1-ylpiperazin-1-yl)butyl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1CCCCN1CCN(c2cccc3ccccc23)CC1
InChIInChI=1S/C25H28N4O/c30-25-26-22-11-3-4-12-24(22)29(25)15-6-5-14-27-16-18-28(19-17-27)23-13-7-9-20-8-1-2-10-21(20)23/h1-4,7-13H,5-6,14-19H2,(H,26,30)
InChIKeyIMDGHZZMVZALBZ-UHFFFAOYSA-N
XLogP4.09
TPSA44.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 54.09
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-naphthalen-1-ylpiperazin-1-yl)butyl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[4-(4-naphthalen-1-ylpiperazin-1-yl)butyl]-1H-benzimidazol-2-one (CID 23369427) is 3-[4-(4-naphthalen-1-ylpiperazin-1-yl)butyl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[4-(4-naphthalen-1-ylpiperazin-1-yl)butyl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[4-(4-naphthalen-1-ylpiperazin-1-yl)butyl]-1H-benzimidazol-2-one is O=c1[nH]c2ccccc2n1CCCCN1CCN(c2cccc3ccccc23)CC1.
What is the InChIKey of 3-[4-(4-naphthalen-1-ylpiperazin-1-yl)butyl]-1H-benzimidazol-2-one?
The InChIKey is IMDGHZZMVZALBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O/c30-25-26-22-11-3-4-12-24(22)29(25)15-6-5-14-27-16-18-28(19-17-27)23-13-7-9-20-8-1-2-10-21(20)23/h1-4,7-13H,5-6,14-19H2,(H,26,30).
What are the key properties of 3-[4-(4-naphthalen-1-ylpiperazin-1-yl)butyl]-1H-benzimidazol-2-one?
3-[4-(4-naphthalen-1-ylpiperazin-1-yl)butyl]-1H-benzimidazol-2-one has a molecular weight of 400.53 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-naphthalen-1-ylpiperazin-1-yl)butyl]-1H-benzimidazol-2-one is sourced from PubChem (CID 23369427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).