1-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-3-propylbenzimidazol-2-one

C24H31FN4O — CID 58511930

IUPAC1-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-3-propylbenzimidazol-2-one
SMILESCCCn1c(=O)n(CCCCN2CCN(c3ccc(F)cc3)CC2)c2ccccc21
InChIInChI=1S/C24H31FN4O/c1-2-13-28-22-7-3-4-8-23(22)29(24(28)30)15-6-5-14-26-16-18-27(19-17-26)21-11-9-20(25)10-12-21/h3-4,7-12H,2,5-6,13-19H2,1H3
InChIKeyOBZIHNKDBMLVDG-UHFFFAOYSA-N
MW410.54 g/mol
LogP3.95
Rot. Bonds8

About 1-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-3-propylbenzimidazol-2-one

1-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-3-propylbenzimidazol-2-one (PubChem CID 58511930) has the molecular formula C24H31FN4O and a molecular weight of 410.54 g/mol. Its IUPAC name is 1-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-3-propylbenzimidazol-2-one.

Molecular Properties

Compound Name1-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-3-propylbenzimidazol-2-one
PubChem CID58511930
Molecular FormulaC24H31FN4O
Molecular Weight410.54 g/mol
Exact Mass410.25
IUPAC Name1-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-3-propylbenzimidazol-2-one
SMILESCCCn1c(=O)n(CCCCN2CCN(c3ccc(F)cc3)CC2)c2ccccc21
InChIInChI=1S/C24H31FN4O/c1-2-13-28-22-7-3-4-8-23(22)29(24(28)30)15-6-5-14-26-16-18-27(19-17-26)21-11-9-20(25)10-12-21/h3-4,7-12H,2,5-6,13-19H2,1H3
InChIKeyOBZIHNKDBMLVDG-UHFFFAOYSA-N
XLogP3.95
TPSA33.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(4-fluorophenyl)piperazin-1-yl]butyl]-3-propylbenzimidazol-2-one?
The IUPAC name of 1-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-3-propylbenzimidazol-2-one (CID 58511930) is 1-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-3-propylbenzimidazol-2-one.
What is the SMILES notation for 1-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-3-propylbenzimidazol-2-one?
The canonical SMILES for 1-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-3-propylbenzimidazol-2-one is CCCn1c(=O)n(CCCCN2CCN(c3ccc(F)cc3)CC2)c2ccccc21.
What is the InChIKey of 1-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-3-propylbenzimidazol-2-one?
The InChIKey is OBZIHNKDBMLVDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN4O/c1-2-13-28-22-7-3-4-8-23(22)29(24(28)30)15-6-5-14-26-16-18-27(19-17-26)21-11-9-20(25)10-12-21/h3-4,7-12H,2,5-6,13-19H2,1H3.
What are the key properties of 1-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-3-propylbenzimidazol-2-one?
1-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-3-propylbenzimidazol-2-one has a molecular weight of 410.54 g/mol, XLogP of 3.95, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-3-propylbenzimidazol-2-one is sourced from PubChem (CID 58511930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).