[4-(4-aminobutyl)piperazin-1-yl]-(5-fluoro-3-pyridinyl)methanone

C14H21FN4O — CID 104785306

IUPAC[4-(4-aminobutyl)piperazin-1-yl]-(5-fluoro-3-pyridinyl)methanone
SMILESNCCCCN1CCN(C(=O)c2cncc(F)c2)CC1
InChIInChI=1S/C14H21FN4O/c15-13-9-12(10-17-11-13)14(20)19-7-5-18(6-8-19)4-2-1-3-16/h9-11H,1-8,16H2
InChIKeyMRDWAROKVQQTGU-UHFFFAOYSA-N
MW280.35 g/mol
LogP0.72
Rot. Bonds5

About [4-(4-aminobutyl)piperazin-1-yl]-(5-fluoro-3-pyridinyl)methanone

[4-(4-aminobutyl)piperazin-1-yl]-(5-fluoro-3-pyridinyl)methanone (PubChem CID 104785306) has the molecular formula C14H21FN4O and a molecular weight of 280.35 g/mol. Its IUPAC name is [4-(4-aminobutyl)piperazin-1-yl]-(5-fluoro-3-pyridinyl)methanone.

Molecular Properties

Compound Name[4-(4-aminobutyl)piperazin-1-yl]-(5-fluoro-3-pyridinyl)methanone
PubChem CID104785306
Molecular FormulaC14H21FN4O
Molecular Weight280.35 g/mol
Exact Mass280.17
IUPAC Name[4-(4-aminobutyl)piperazin-1-yl]-(5-fluoro-3-pyridinyl)methanone
SMILESNCCCCN1CCN(C(=O)c2cncc(F)c2)CC1
InChIInChI=1S/C14H21FN4O/c15-13-9-12(10-17-11-13)14(20)19-7-5-18(6-8-19)4-2-1-3-16/h9-11H,1-8,16H2
InChIKeyMRDWAROKVQQTGU-UHFFFAOYSA-N
XLogP0.72
TPSA62.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 50.72
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

[4-(4-aminobutyl)piperazin-1-yl]-(3,5-difluorophenyl)methanone
CID 43251809
[4-(5-aminopentyl)piperazin-1-yl]-pyrimidin-5-ylmethanone
CID 102921171
[4-(4-aminobutyl)piperazin-1-yl]-pyridazin-4-ylmethanone
CID 104668899
[4-(aminomethyl)piperidin-1-yl]-(5-fluoro-3-pyridinyl)methanone
CID 115736655
[4-(4-aminobutyl)piperazin-1-yl]-(4-fluoro-3-methylphenyl)methanone
CID 63209284
[4-(4-aminobutyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
CID 43251908
(4-cyclopentylpiperazin-1-yl)-(5-fluoro-3-pyridinyl)methanone
CID 121184691
[4-(4-aminobutyl)-1,4-diazepan-1-yl]-(5-fluoro-2-pyridinyl)methanone
CID 104637931
[3-(2-aminoethyl)piperidin-1-yl]-(5-fluoro-3-pyridinyl)methanone;dihydrochloride
CID 120727478
(5-bromo-3-pyridinyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 43393801
[4-(3-aminopropyl)-1,4-diazepan-1-yl]-(5-fluoro-2-pyridinyl)methanone
CID 104637927
(5-fluoro-3-pyridinyl)-[4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 122341168

Frequently Asked Questions

What is the IUPAC name of [4-(4-aminobutyl)piperazin-1-yl]-(5-fluoro-3-pyridinyl)methanone?
The IUPAC name of [4-(4-aminobutyl)piperazin-1-yl]-(5-fluoro-3-pyridinyl)methanone (CID 104785306) is [4-(4-aminobutyl)piperazin-1-yl]-(5-fluoro-3-pyridinyl)methanone.
What is the SMILES notation for [4-(4-aminobutyl)piperazin-1-yl]-(5-fluoro-3-pyridinyl)methanone?
The canonical SMILES for [4-(4-aminobutyl)piperazin-1-yl]-(5-fluoro-3-pyridinyl)methanone is NCCCCN1CCN(C(=O)c2cncc(F)c2)CC1.
What is the InChIKey of [4-(4-aminobutyl)piperazin-1-yl]-(5-fluoro-3-pyridinyl)methanone?
The InChIKey is MRDWAROKVQQTGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN4O/c15-13-9-12(10-17-11-13)14(20)19-7-5-18(6-8-19)4-2-1-3-16/h9-11H,1-8,16H2.
What are the key properties of [4-(4-aminobutyl)piperazin-1-yl]-(5-fluoro-3-pyridinyl)methanone?
[4-(4-aminobutyl)piperazin-1-yl]-(5-fluoro-3-pyridinyl)methanone has a molecular weight of 280.35 g/mol, XLogP of 0.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-aminobutyl)piperazin-1-yl]-(5-fluoro-3-pyridinyl)methanone is sourced from PubChem (CID 104785306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).