[2-[4-(3-methylbut-2-enyl)piperazine-1-carbonyl]phenyl] acetate

C18H24N2O3 — CID 23968833

IUPAC[2-[4-(3-methylbut-2-enyl)piperazine-1-carbonyl]phenyl] acetate
SMILESCC(=O)Oc1ccccc1C(=O)N1CCN(CC=C(C)C)CC1
InChIInChI=1S/C18H24N2O3/c1-14(2)8-9-19-10-12-20(13-11-19)18(22)16-6-4-5-7-17(16)23-15(3)21/h4-8H,9-13H2,1-3H3
InChIKeyCYEZUEKORRNOGN-UHFFFAOYSA-N
MW316.40 g/mol
LogP2.34
Rot. Bonds4

About [2-[4-(3-methylbut-2-enyl)piperazine-1-carbonyl]phenyl] acetate

[2-[4-(3-methylbut-2-enyl)piperazine-1-carbonyl]phenyl] acetate (PubChem CID 23968833) has the molecular formula C18H24N2O3 and a molecular weight of 316.40 g/mol. Its IUPAC name is [2-[4-(3-methylbut-2-enyl)piperazine-1-carbonyl]phenyl] acetate.

Molecular Properties

Compound Name[2-[4-(3-methylbut-2-enyl)piperazine-1-carbonyl]phenyl] acetate
PubChem CID23968833
Molecular FormulaC18H24N2O3
Molecular Weight316.40 g/mol
Exact Mass316.18
IUPAC Name[2-[4-(3-methylbut-2-enyl)piperazine-1-carbonyl]phenyl] acetate
SMILESCC(=O)Oc1ccccc1C(=O)N1CCN(CC=C(C)C)CC1
InChIInChI=1S/C18H24N2O3/c1-14(2)8-9-19-10-12-20(13-11-19)18(22)16-6-4-5-7-17(16)23-15(3)21/h4-8H,9-13H2,1-3H3
InChIKeyCYEZUEKORRNOGN-UHFFFAOYSA-N
XLogP2.34
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-methylpiperazine-1-carbonyl)phenyl] acetate
CID 3364614
1-[4-(2-methoxybenzoyl)piperazin-1-yl]-3,3-dimethylbutan-2-one
CID 110709738
[2-[4-[2-[(4-methoxybenzoyl)amino]ethyl]piperazine-1-carbonyl]phenyl] acetate
CID 41136272
(2-methoxyphenyl)-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
CID 4177112
1-[4-(2-ethoxybenzoyl)piperazin-1-yl]ethanone
CID 78795110
[2-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]phenyl] acetate
CID 669506
[2-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl] acetate
CID 5018131
[2-[4-[2-[(5-oxo-1-phenylpyrrolidine-3-carbonyl)amino]ethyl]piperazine-1-carbonyl]phenyl] acetate
CID 44962872
[4-(2-bromoethyl)piperazin-1-yl]-(2-ethoxyphenyl)methanone
CID 80661320
2-[4-(2-methoxybenzoyl)piperazin-1-yl]ethanethioamide
CID 63336323
2-acetyloxybenzoic acid;ethene
CID 67877309
potassium;2-acetyloxybenzoic acid;chloride
CID 161210106

Frequently Asked Questions

What is the IUPAC name of [2-[4-(3-methylbut-2-enyl)piperazine-1-carbonyl]phenyl] acetate?
The IUPAC name of [2-[4-(3-methylbut-2-enyl)piperazine-1-carbonyl]phenyl] acetate (CID 23968833) is [2-[4-(3-methylbut-2-enyl)piperazine-1-carbonyl]phenyl] acetate.
What is the SMILES notation for [2-[4-(3-methylbut-2-enyl)piperazine-1-carbonyl]phenyl] acetate?
The canonical SMILES for [2-[4-(3-methylbut-2-enyl)piperazine-1-carbonyl]phenyl] acetate is CC(=O)Oc1ccccc1C(=O)N1CCN(CC=C(C)C)CC1.
What is the InChIKey of [2-[4-(3-methylbut-2-enyl)piperazine-1-carbonyl]phenyl] acetate?
The InChIKey is CYEZUEKORRNOGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O3/c1-14(2)8-9-19-10-12-20(13-11-19)18(22)16-6-4-5-7-17(16)23-15(3)21/h4-8H,9-13H2,1-3H3.
What are the key properties of [2-[4-(3-methylbut-2-enyl)piperazine-1-carbonyl]phenyl] acetate?
[2-[4-(3-methylbut-2-enyl)piperazine-1-carbonyl]phenyl] acetate has a molecular weight of 316.40 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(3-methylbut-2-enyl)piperazine-1-carbonyl]phenyl] acetate is sourced from PubChem (CID 23968833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).