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

C22H27FN4O — CID 59630029

IUPAC1-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-3-methylbenzimidazol-2-one
SMILESCn1c(=O)n(CCCCN2CCN(c3ccc(F)cc3)CC2)c2ccccc21
InChIInChI=1S/C22H27FN4O/c1-24-20-6-2-3-7-21(20)27(22(24)28)13-5-4-12-25-14-16-26(17-15-25)19-10-8-18(23)9-11-19/h2-3,6-11H,4-5,12-17H2,1H3
InChIKeyZHOKGRSOBIVAGC-UHFFFAOYSA-N
MW382.48 g/mol
LogP3.08
Rot. Bonds6

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

1-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-3-methylbenzimidazol-2-one (PubChem CID 59630029) has the molecular formula C22H27FN4O and a molecular weight of 382.48 g/mol. Its IUPAC name is 1-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-3-methylbenzimidazol-2-one.

Molecular Properties

Compound Name1-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-3-methylbenzimidazol-2-one
PubChem CID59630029
Molecular FormulaC22H27FN4O
Molecular Weight382.48 g/mol
Exact Mass382.22
IUPAC Name1-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-3-methylbenzimidazol-2-one
SMILESCn1c(=O)n(CCCCN2CCN(c3ccc(F)cc3)CC2)c2ccccc21
InChIInChI=1S/C22H27FN4O/c1-24-20-6-2-3-7-21(20)27(22(24)28)13-5-4-12-25-14-16-26(17-15-25)19-10-8-18(23)9-11-19/h2-3,6-11H,4-5,12-17H2,1H3
InChIKeyZHOKGRSOBIVAGC-UHFFFAOYSA-N
XLogP3.08
TPSA33.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 53.08
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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Related Compounds

Flibanserin
CID 6918248
1,3-Dihydro-1-(4-piperidinyl)-2H-benzimidazol-2-one
CID 88638
1-Ebio
CID 82320
1-propyl-2,3-dihydro-1H-1,3-benzodiazol-2-one
CID 1527023
1,3-dimethyl-2,3-dihydro-1H-1,3-benzodiazol-2-one
CID 231553
2-Imidazolidinone, 1,3-diphenyl-
CID 975958
1-(Propan-2-yl)-1,3-dihydro-2H-benzimidazol-2-one
CID 1653580
1-[4-(4-phenylpiperazin-1-yl)butyl]-1H-benzo[d]imidazol-2(3H)-one
CID 23369455
1-[2-(4-phenylpiperazin-1-yl)ethyl]-1H-benzo[d]imidazol-2(3H)-one
CID 23369457
3-[1-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-benzimidazol-2-one
CID 12763888
1-[4-[4-(4-Fluorophenyl)piperazin-1-yl]butyl]-3-propylbenzimidazol-2-one
CID 58511930
4-ethyl-N,N-diphenylpiperazine-1-carboxamide
CID 1835483

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-3-methylbenzimidazol-2-one?
The IUPAC name of 1-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-3-methylbenzimidazol-2-one (CID 59630029) is 1-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-3-methylbenzimidazol-2-one.
What is the SMILES notation for 1-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-3-methylbenzimidazol-2-one?
The canonical SMILES for 1-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-3-methylbenzimidazol-2-one is Cn1c(=O)n(CCCCN2CCN(c3ccc(F)cc3)CC2)c2ccccc21.
What is the InChIKey of 1-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-3-methylbenzimidazol-2-one?
The InChIKey is ZHOKGRSOBIVAGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O/c1-24-20-6-2-3-7-21(20)27(22(24)28)13-5-4-12-25-14-16-26(17-15-25)19-10-8-18(23)9-11-19/h2-3,6-11H,4-5,12-17H2,1H3.
What are the key properties of 1-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-3-methylbenzimidazol-2-one?
1-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-3-methylbenzimidazol-2-one has a molecular weight of 382.48 g/mol, XLogP of 3.08, 6 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-methylbenzimidazol-2-one is sourced from PubChem (CID 59630029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).