2-(4-prop-2-enylpiperazin-4-ium-1-carbonyl)benzoate

C15H18N2O3 — CID 2050817

IUPAC2-(4-prop-2-enylpiperazin-4-ium-1-carbonyl)benzoate
SMILESC=CC[NH+]1CCN(C(=O)c2ccccc2C(=O)[O-])CC1
InChIInChI=1S/C15H18N2O3/c1-2-7-16-8-10-17(11-9-16)14(18)12-5-3-4-6-13(12)15(19)20/h2-6H,1,7-11H2,(H,19,20)
InChIKeyIFQXFKFGDBJBFP-UHFFFAOYSA-N
MW274.32 g/mol
LogP-1.42
Rot. Bonds4

About 2-(4-prop-2-enylpiperazin-4-ium-1-carbonyl)benzoate

2-(4-prop-2-enylpiperazin-4-ium-1-carbonyl)benzoate (PubChem CID 2050817) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is 2-(4-prop-2-enylpiperazin-4-ium-1-carbonyl)benzoate.

Molecular Properties

Compound Name2-(4-prop-2-enylpiperazin-4-ium-1-carbonyl)benzoate
PubChem CID2050817
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name2-(4-prop-2-enylpiperazin-4-ium-1-carbonyl)benzoate
SMILESC=CC[NH+]1CCN(C(=O)c2ccccc2C(=O)[O-])CC1
InChIInChI=1S/C15H18N2O3/c1-2-7-16-8-10-17(11-9-16)14(18)12-5-3-4-6-13(12)15(19)20/h2-6H,1,7-11H2,(H,19,20)
InChIKeyIFQXFKFGDBJBFP-UHFFFAOYSA-N
XLogP-1.42
TPSA64.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 5-1.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(4-prop-2-enylpiperazin-4-ium-1-carbonyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-propan-2-ylpiperazin-4-ium-1-carbonyl)benzoate
CID 2050718
2-(piperazin-4-ium-1-carbonyl)benzoate
CID 7015004
[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-(2-methylphenyl)methanone
CID 5057731
2-(4-naphthalen-2-ylpiperazine-1-carbonyl)benzoate
CID 2051736
(2-fluorophenyl)-[4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 4744214
bis(1-ethylpyrrolidin-1-ium);phthalate
CID 159805244
disilver;phthalate
CID 21449237
pentakis(lead(2+));phthalate
CID 173427098
trimagnesium;phthalate
CID 142758668
nickel(2+);phthalate
CID 15798393
[2-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-carbonyl]phenyl]-phenylmethanone
CID 9467028
(4-hydroxypiperidin-1-yl)-(2-prop-2-enoxyphenyl)methanone
CID 43417500

Frequently Asked Questions

What is the IUPAC name of 2-(4-prop-2-enylpiperazin-4-ium-1-carbonyl)benzoate?
The IUPAC name of 2-(4-prop-2-enylpiperazin-4-ium-1-carbonyl)benzoate (CID 2050817) is 2-(4-prop-2-enylpiperazin-4-ium-1-carbonyl)benzoate.
What is the SMILES notation for 2-(4-prop-2-enylpiperazin-4-ium-1-carbonyl)benzoate?
The canonical SMILES for 2-(4-prop-2-enylpiperazin-4-ium-1-carbonyl)benzoate is C=CC[NH+]1CCN(C(=O)c2ccccc2C(=O)[O-])CC1.
What is the InChIKey of 2-(4-prop-2-enylpiperazin-4-ium-1-carbonyl)benzoate?
The InChIKey is IFQXFKFGDBJBFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-2-7-16-8-10-17(11-9-16)14(18)12-5-3-4-6-13(12)15(19)20/h2-6H,1,7-11H2,(H,19,20).
What are the key properties of 2-(4-prop-2-enylpiperazin-4-ium-1-carbonyl)benzoate?
2-(4-prop-2-enylpiperazin-4-ium-1-carbonyl)benzoate has a molecular weight of 274.32 g/mol, XLogP of -1.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-prop-2-enylpiperazin-4-ium-1-carbonyl)benzoate is sourced from PubChem (CID 2050817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).