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

C16H24FN3O — CID 63209284

IUPAC[4-(4-aminobutyl)piperazin-1-yl]-(4-fluoro-3-methylphenyl)methanone
SMILESCc1cc(C(=O)N2CCN(CCCCN)CC2)ccc1F
InChIInChI=1S/C16H24FN3O/c1-13-12-14(4-5-15(13)17)16(21)20-10-8-19(9-11-20)7-3-2-6-18/h4-5,12H,2-3,6-11,18H2,1H3
InChIKeyHJEZRQJKJJSKJP-UHFFFAOYSA-N
MW293.39 g/mol
LogP1.63
Rot. Bonds5

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

[4-(4-aminobutyl)piperazin-1-yl]-(4-fluoro-3-methylphenyl)methanone (PubChem CID 63209284) has the molecular formula C16H24FN3O and a molecular weight of 293.39 g/mol. Its IUPAC name is [4-(4-aminobutyl)piperazin-1-yl]-(4-fluoro-3-methylphenyl)methanone.

Molecular Properties

Compound Name[4-(4-aminobutyl)piperazin-1-yl]-(4-fluoro-3-methylphenyl)methanone
PubChem CID63209284
Molecular FormulaC16H24FN3O
Molecular Weight293.39 g/mol
Exact Mass293.19
IUPAC Name[4-(4-aminobutyl)piperazin-1-yl]-(4-fluoro-3-methylphenyl)methanone
SMILESCc1cc(C(=O)N2CCN(CCCCN)CC2)ccc1F
InChIInChI=1S/C16H24FN3O/c1-13-12-14(4-5-15(13)17)16(21)20-10-8-19(9-11-20)7-3-2-6-18/h4-5,12H,2-3,6-11,18H2,1H3
InChIKeyHJEZRQJKJJSKJP-UHFFFAOYSA-N
XLogP1.63
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 51.63
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

2-[4-(4-fluoro-3-methylbenzoyl)piperazin-1-yl]acetic acid
CID 63209941
[4-(4-aminobutyl)piperazin-1-yl]-(3,5-difluorophenyl)methanone
CID 43251809
methyl 2-[4-(4-fluoro-3-methylbenzoyl)piperazin-1-yl]acetate
CID 63213140
(3-fluoro-4-methylphenyl)-[4-(5-hydroxypentyl)piperazin-1-yl]methanone
CID 110923840
2-[4-(4-fluoro-3-methylbenzoyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone
CID 56825777
(4-fluoro-3-methylphenyl)-[4-(2-pyrazin-2-ylethyl)piperazin-1-yl]methanone
CID 136557625
[4-(2-bromoethyl)piperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone
CID 80660633
[4-(4-aminobutyl)piperazin-1-yl]-(5-fluoro-3-pyridinyl)methanone
CID 104785306
(4-fluoro-3-methylphenyl)-piperazin-1-ylmethanone;hydrochloride
CID 119032534
4-(4-fluoro-3-methylbenzoyl)-1-methylpiperazin-2-one
CID 64679893
(4,4-diethylpiperidin-1-yl)-(4-fluoro-3-methylphenyl)methanone
CID 63213419
1-[4-(4-fluoro-3-methylbenzoyl)piperazin-1-yl]-2-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 110814922

Frequently Asked Questions

What is the IUPAC name of [4-(4-aminobutyl)piperazin-1-yl]-(4-fluoro-3-methylphenyl)methanone?
The IUPAC name of [4-(4-aminobutyl)piperazin-1-yl]-(4-fluoro-3-methylphenyl)methanone (CID 63209284) is [4-(4-aminobutyl)piperazin-1-yl]-(4-fluoro-3-methylphenyl)methanone.
What is the SMILES notation for [4-(4-aminobutyl)piperazin-1-yl]-(4-fluoro-3-methylphenyl)methanone?
The canonical SMILES for [4-(4-aminobutyl)piperazin-1-yl]-(4-fluoro-3-methylphenyl)methanone is Cc1cc(C(=O)N2CCN(CCCCN)CC2)ccc1F.
What is the InChIKey of [4-(4-aminobutyl)piperazin-1-yl]-(4-fluoro-3-methylphenyl)methanone?
The InChIKey is HJEZRQJKJJSKJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24FN3O/c1-13-12-14(4-5-15(13)17)16(21)20-10-8-19(9-11-20)7-3-2-6-18/h4-5,12H,2-3,6-11,18H2,1H3.
What are the key properties of [4-(4-aminobutyl)piperazin-1-yl]-(4-fluoro-3-methylphenyl)methanone?
[4-(4-aminobutyl)piperazin-1-yl]-(4-fluoro-3-methylphenyl)methanone has a molecular weight of 293.39 g/mol, XLogP of 1.63, 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]-(4-fluoro-3-methylphenyl)methanone is sourced from PubChem (CID 63209284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).