butyl 2-[[4-(4-fluorophenyl)piperazine-1-carbonyl]amino]benzoate

C22H26FN3O3 — CID 3854777

IUPACbutyl 2-[[4-(4-fluorophenyl)piperazine-1-carbonyl]amino]benzoate
SMILESCCCCOC(=O)c1ccccc1NC(=O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C22H26FN3O3/c1-2-3-16-29-21(27)19-6-4-5-7-20(19)24-22(28)26-14-12-25(13-15-26)18-10-8-17(23)9-11-18/h4-11H,2-3,12-16H2,1H3,(H,24,28)
InChIKeyIGEFKCSWWLGSBZ-UHFFFAOYSA-N
MW399.47 g/mol
LogP4.14
Rot. Bonds6

About butyl 2-[[4-(4-fluorophenyl)piperazine-1-carbonyl]amino]benzoate

butyl 2-[[4-(4-fluorophenyl)piperazine-1-carbonyl]amino]benzoate (PubChem CID 3854777) has the molecular formula C22H26FN3O3 and a molecular weight of 399.47 g/mol. Its IUPAC name is butyl 2-[[4-(4-fluorophenyl)piperazine-1-carbonyl]amino]benzoate.

Molecular Properties

Compound Namebutyl 2-[[4-(4-fluorophenyl)piperazine-1-carbonyl]amino]benzoate
PubChem CID3854777
Molecular FormulaC22H26FN3O3
Molecular Weight399.47 g/mol
Exact Mass399.20
IUPAC Namebutyl 2-[[4-(4-fluorophenyl)piperazine-1-carbonyl]amino]benzoate
SMILESCCCCOC(=O)c1ccccc1NC(=O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C22H26FN3O3/c1-2-3-16-29-21(27)19-6-4-5-7-20(19)24-22(28)26-14-12-25(13-15-26)18-10-8-17(23)9-11-18/h4-11H,2-3,12-16H2,1H3,(H,24,28)
InChIKeyIGEFKCSWWLGSBZ-UHFFFAOYSA-N
XLogP4.14
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 54.14
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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Related Compounds

butyl 2-[[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]amino]benzoate
CID 4995979
butyl 2-[(4-carbamoylpiperidine-1-carbonyl)amino]benzoate
CID 3838122
methyl 2-[[4-(4-ethylphenyl)piperazine-1-carbonyl]amino]benzoate
CID 113112107
butyl 2-[[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]amino]benzoate
CID 3757261
methyl 2-[[4-(4-fluorophenyl)piperazine-1-carbothioyl]amino]benzoate
CID 95911907
butyl 2-[(4-cyano-4-phenylpiperidine-1-carbonyl)amino]benzoate
CID 4987941
ethyl 4-[4-[(2-fluorophenyl)carbamoyl]piperazin-1-yl]benzoate
CID 113112754
ethyl 2-[[4-(2-methylphenyl)piperazine-1-carbonyl]amino]benzoate
CID 113111099
methyl 2-[[4-(2,4-difluorophenyl)piperazine-1-carbonyl]amino]benzoate
CID 113114335
ethyl 4-[4-[(4-fluorophenyl)carbamoyl]piperazin-1-yl]benzoate
CID 113112811
N-(2-ethoxyphenyl)-4-phenylpiperazine-1-carboxamide
CID 108989544
methyl 2-[[4-[4-(4-phenylbutanoylamino)phenyl]piperazine-1-carbonyl]amino]benzoate
CID 58258510

Frequently Asked Questions

What is the IUPAC name of butyl 2-[[4-(4-fluorophenyl)piperazine-1-carbonyl]amino]benzoate?
The IUPAC name of butyl 2-[[4-(4-fluorophenyl)piperazine-1-carbonyl]amino]benzoate (CID 3854777) is butyl 2-[[4-(4-fluorophenyl)piperazine-1-carbonyl]amino]benzoate.
What is the SMILES notation for butyl 2-[[4-(4-fluorophenyl)piperazine-1-carbonyl]amino]benzoate?
The canonical SMILES for butyl 2-[[4-(4-fluorophenyl)piperazine-1-carbonyl]amino]benzoate is CCCCOC(=O)c1ccccc1NC(=O)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of butyl 2-[[4-(4-fluorophenyl)piperazine-1-carbonyl]amino]benzoate?
The InChIKey is IGEFKCSWWLGSBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O3/c1-2-3-16-29-21(27)19-6-4-5-7-20(19)24-22(28)26-14-12-25(13-15-26)18-10-8-17(23)9-11-18/h4-11H,2-3,12-16H2,1H3,(H,24,28).
What are the key properties of butyl 2-[[4-(4-fluorophenyl)piperazine-1-carbonyl]amino]benzoate?
butyl 2-[[4-(4-fluorophenyl)piperazine-1-carbonyl]amino]benzoate has a molecular weight of 399.47 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[[4-(4-fluorophenyl)piperazine-1-carbonyl]amino]benzoate is sourced from PubChem (CID 3854777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).