[4-(4-aminobutyl)piperazin-1-yl]-(3,5-difluorophenyl)methanone

C15H21F2N3O — CID 43251809

IUPAC[4-(4-aminobutyl)piperazin-1-yl]-(3,5-difluorophenyl)methanone
SMILESNCCCCN1CCN(C(=O)c2cc(F)cc(F)c2)CC1
InChIInChI=1S/C15H21F2N3O/c16-13-9-12(10-14(17)11-13)15(21)20-7-5-19(6-8-20)4-2-1-3-18/h9-11H,1-8,18H2
InChIKeyDJPLBRHFGCAVOW-UHFFFAOYSA-N
MW297.35 g/mol
LogP1.46
Rot. Bonds5

About [4-(4-aminobutyl)piperazin-1-yl]-(3,5-difluorophenyl)methanone

[4-(4-aminobutyl)piperazin-1-yl]-(3,5-difluorophenyl)methanone (PubChem CID 43251809) has the molecular formula C15H21F2N3O and a molecular weight of 297.35 g/mol. Its IUPAC name is [4-(4-aminobutyl)piperazin-1-yl]-(3,5-difluorophenyl)methanone.

Molecular Properties

Compound Name[4-(4-aminobutyl)piperazin-1-yl]-(3,5-difluorophenyl)methanone
PubChem CID43251809
Molecular FormulaC15H21F2N3O
Molecular Weight297.35 g/mol
Exact Mass297.17
IUPAC Name[4-(4-aminobutyl)piperazin-1-yl]-(3,5-difluorophenyl)methanone
SMILESNCCCCN1CCN(C(=O)c2cc(F)cc(F)c2)CC1
InChIInChI=1S/C15H21F2N3O/c16-13-9-12(10-14(17)11-13)15(21)20-7-5-19(6-8-20)4-2-1-3-18/h9-11H,1-8,18H2
InChIKeyDJPLBRHFGCAVOW-UHFFFAOYSA-N
XLogP1.46
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[4-(4-aminobutyl)piperazin-1-yl]-(5-fluoro-3-pyridinyl)methanone
CID 104785306
[4-(4-aminobutyl)piperazin-1-yl]-(4-fluoro-3-methylphenyl)methanone
CID 63209284
[4-(4-aminobutyl)piperazin-1-yl]-pyridazin-4-ylmethanone
CID 104668899
[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(3,5-difluorophenyl)methanone
CID 80666256
[4-(5-aminopentyl)piperazin-1-yl]-pyrimidin-5-ylmethanone
CID 102921171
[4-(4-aminobutyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
CID 43251908
[4-(4-aminobutyl)-1,4-diazepan-1-yl]-(3-hydroxyphenyl)methanone
CID 43251888
azocan-1-yl-(3,5-difluorophenyl)methanone
CID 86976941
[4-(4-aminobutyl)-1,4-diazepan-1-yl]-(5-fluoro-2-pyridinyl)methanone
CID 104637931
(3,5-difluoro-4-hydrazinylphenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 63185912
[4-(4-aminobutyl)piperazin-1-yl]-(5-methylfuran-2-yl)methanone
CID 43251796
[4-(3-aminopropyl)piperazin-1-yl]-(3-methoxyphenyl)methanone
CID 28705903

Frequently Asked Questions

What is the IUPAC name of [4-(4-aminobutyl)piperazin-1-yl]-(3,5-difluorophenyl)methanone?
The IUPAC name of [4-(4-aminobutyl)piperazin-1-yl]-(3,5-difluorophenyl)methanone (CID 43251809) is [4-(4-aminobutyl)piperazin-1-yl]-(3,5-difluorophenyl)methanone.
What is the SMILES notation for [4-(4-aminobutyl)piperazin-1-yl]-(3,5-difluorophenyl)methanone?
The canonical SMILES for [4-(4-aminobutyl)piperazin-1-yl]-(3,5-difluorophenyl)methanone is NCCCCN1CCN(C(=O)c2cc(F)cc(F)c2)CC1.
What is the InChIKey of [4-(4-aminobutyl)piperazin-1-yl]-(3,5-difluorophenyl)methanone?
The InChIKey is DJPLBRHFGCAVOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F2N3O/c16-13-9-12(10-14(17)11-13)15(21)20-7-5-19(6-8-20)4-2-1-3-18/h9-11H,1-8,18H2.
What are the key properties of [4-(4-aminobutyl)piperazin-1-yl]-(3,5-difluorophenyl)methanone?
[4-(4-aminobutyl)piperazin-1-yl]-(3,5-difluorophenyl)methanone has a molecular weight of 297.35 g/mol, XLogP of 1.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-aminobutyl)piperazin-1-yl]-(3,5-difluorophenyl)methanone is sourced from PubChem (CID 43251809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).