1-[3-(4-hexylpiperazin-1-yl)-2-prop-1-en-2-ylphenyl]ethanone

C21H32N2O — CID 168902831

IUPAC1-[3-(4-hexylpiperazin-1-yl)-2-prop-1-en-2-ylphenyl]ethanone
SMILESC=C(C)c1c(C(C)=O)cccc1N1CCN(CCCCCC)CC1
InChIInChI=1S/C21H32N2O/c1-5-6-7-8-12-22-13-15-23(16-14-22)20-11-9-10-19(18(4)24)21(20)17(2)3/h9-11H,2,5-8,12-16H2,1,3-4H3
InChIKeyFKOAWXVTAWRGQE-UHFFFAOYSA-N
MW328.50 g/mol
LogP4.62
Rot. Bonds8

About 1-[3-(4-hexylpiperazin-1-yl)-2-prop-1-en-2-ylphenyl]ethanone

1-[3-(4-hexylpiperazin-1-yl)-2-prop-1-en-2-ylphenyl]ethanone (PubChem CID 168902831) has the molecular formula C21H32N2O and a molecular weight of 328.50 g/mol. Its IUPAC name is 1-[3-(4-hexylpiperazin-1-yl)-2-prop-1-en-2-ylphenyl]ethanone.

Molecular Properties

Compound Name1-[3-(4-hexylpiperazin-1-yl)-2-prop-1-en-2-ylphenyl]ethanone
PubChem CID168902831
Molecular FormulaC21H32N2O
Molecular Weight328.50 g/mol
Exact Mass328.25
IUPAC Name1-[3-(4-hexylpiperazin-1-yl)-2-prop-1-en-2-ylphenyl]ethanone
SMILESC=C(C)c1c(C(C)=O)cccc1N1CCN(CCCCCC)CC1
InChIInChI=1S/C21H32N2O/c1-5-6-7-8-12-22-13-15-23(16-14-22)20-11-9-10-19(18(4)24)21(20)17(2)3/h9-11H,2,5-8,12-16H2,1,3-4H3
InChIKeyFKOAWXVTAWRGQE-UHFFFAOYSA-N
XLogP4.62
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.50
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-fluoro-3-(4-propylpiperazin-1-yl)phenyl]ethanone
CID 67532992
2-acetyl-6-(4-propylpiperazin-1-yl)benzonitrile
CID 67532630
1-(2,3-dichlorophenyl)-4-hexylpiperazine
CID 155107965
1-naphthalen-1-yl-4-pentylpiperazine
CID 20649330
1-[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]phenyl]ethanone
CID 60699160
1-(3-chloro-2-methylphenyl)-4-pentylpiperazine
CID 20649335
decane;phthalic acid
CID 158763790
1-(2-acetyl-3-piperazin-1-ylphenyl)ethanone
CID 176967580
2-heptyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104559333
8-(4-pentylpiperazin-1-yl)quinoline
CID 20649338
2-acetyl-6-(4-ethylpiperazin-1-yl)benzonitrile
CID 67532887
2-methylbenzene-1,3-dicarboxylic acid;tridecane
CID 161399193

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-hexylpiperazin-1-yl)-2-prop-1-en-2-ylphenyl]ethanone?
The IUPAC name of 1-[3-(4-hexylpiperazin-1-yl)-2-prop-1-en-2-ylphenyl]ethanone (CID 168902831) is 1-[3-(4-hexylpiperazin-1-yl)-2-prop-1-en-2-ylphenyl]ethanone.
What is the SMILES notation for 1-[3-(4-hexylpiperazin-1-yl)-2-prop-1-en-2-ylphenyl]ethanone?
The canonical SMILES for 1-[3-(4-hexylpiperazin-1-yl)-2-prop-1-en-2-ylphenyl]ethanone is C=C(C)c1c(C(C)=O)cccc1N1CCN(CCCCCC)CC1.
What is the InChIKey of 1-[3-(4-hexylpiperazin-1-yl)-2-prop-1-en-2-ylphenyl]ethanone?
The InChIKey is FKOAWXVTAWRGQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O/c1-5-6-7-8-12-22-13-15-23(16-14-22)20-11-9-10-19(18(4)24)21(20)17(2)3/h9-11H,2,5-8,12-16H2,1,3-4H3.
What are the key properties of 1-[3-(4-hexylpiperazin-1-yl)-2-prop-1-en-2-ylphenyl]ethanone?
1-[3-(4-hexylpiperazin-1-yl)-2-prop-1-en-2-ylphenyl]ethanone has a molecular weight of 328.50 g/mol, XLogP of 4.62, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-hexylpiperazin-1-yl)-2-prop-1-en-2-ylphenyl]ethanone is sourced from PubChem (CID 168902831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).