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

C26H33FN4O2 — CID 58511960

IUPAC5-acetyl-1-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-3-propylbenzimidazol-2-one
SMILESCCCn1c(=O)n(CCCCN2CCN(c3ccc(F)cc3)CC2)c2ccc(C(C)=O)cc21
InChIInChI=1S/C26H33FN4O2/c1-3-12-30-25-19-21(20(2)32)6-11-24(25)31(26(30)33)14-5-4-13-28-15-17-29(18-16-28)23-9-7-22(27)8-10-23/h6-11,19H,3-5,12-18H2,1-2H3
InChIKeyGZZXMLXPYYBSCY-UHFFFAOYSA-N
MW452.57 g/mol
LogP4.16
Rot. Bonds9

About 5-acetyl-1-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-3-propylbenzimidazol-2-one

5-acetyl-1-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-3-propylbenzimidazol-2-one (PubChem CID 58511960) has the molecular formula C26H33FN4O2 and a molecular weight of 452.57 g/mol. Its IUPAC name is 5-acetyl-1-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-3-propylbenzimidazol-2-one.

Molecular Properties

Compound Name5-acetyl-1-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-3-propylbenzimidazol-2-one
PubChem CID58511960
Molecular FormulaC26H33FN4O2
Molecular Weight452.57 g/mol
Exact Mass452.26
IUPAC Name5-acetyl-1-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-3-propylbenzimidazol-2-one
SMILESCCCn1c(=O)n(CCCCN2CCN(c3ccc(F)cc3)CC2)c2ccc(C(C)=O)cc21
InChIInChI=1S/C26H33FN4O2/c1-3-12-30-25-19-21(20(2)32)6-11-24(25)31(26(30)33)14-5-4-13-28-15-17-29(18-16-28)23-9-7-22(27)8-10-23/h6-11,19H,3-5,12-18H2,1-2H3
InChIKeyGZZXMLXPYYBSCY-UHFFFAOYSA-N
XLogP4.16
TPSA50.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.57
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 5-acetyl-1-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-3-propylbenzimidazol-2-one?
The IUPAC name of 5-acetyl-1-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-3-propylbenzimidazol-2-one (CID 58511960) is 5-acetyl-1-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-3-propylbenzimidazol-2-one.
What is the SMILES notation for 5-acetyl-1-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-3-propylbenzimidazol-2-one?
The canonical SMILES for 5-acetyl-1-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-3-propylbenzimidazol-2-one is CCCn1c(=O)n(CCCCN2CCN(c3ccc(F)cc3)CC2)c2ccc(C(C)=O)cc21.
What is the InChIKey of 5-acetyl-1-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-3-propylbenzimidazol-2-one?
The InChIKey is GZZXMLXPYYBSCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33FN4O2/c1-3-12-30-25-19-21(20(2)32)6-11-24(25)31(26(30)33)14-5-4-13-28-15-17-29(18-16-28)23-9-7-22(27)8-10-23/h6-11,19H,3-5,12-18H2,1-2H3.
What are the key properties of 5-acetyl-1-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-3-propylbenzimidazol-2-one?
5-acetyl-1-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-3-propylbenzimidazol-2-one has a molecular weight of 452.57 g/mol, XLogP of 4.16, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-1-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-3-propylbenzimidazol-2-one is sourced from PubChem (CID 58511960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).