2-(4-propan-2-ylpiperazin-4-ium-1-carbonyl)benzoate

C15H20N2O3 — CID 2050718

IUPAC2-(4-propan-2-ylpiperazin-4-ium-1-carbonyl)benzoate
SMILESCC(C)[NH+]1CCN(C(=O)c2ccccc2C(=O)[O-])CC1
InChIInChI=1S/C15H20N2O3/c1-11(2)16-7-9-17(10-8-16)14(18)12-5-3-4-6-13(12)15(19)20/h3-6,11H,7-10H2,1-2H3,(H,19,20)
InChIKeyOZPACEBYRUSSCR-UHFFFAOYSA-N
MW276.34 g/mol
LogP-1.20
Rot. Bonds3

About 2-(4-propan-2-ylpiperazin-4-ium-1-carbonyl)benzoate

2-(4-propan-2-ylpiperazin-4-ium-1-carbonyl)benzoate (PubChem CID 2050718) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is 2-(4-propan-2-ylpiperazin-4-ium-1-carbonyl)benzoate.

Molecular Properties

Compound Name2-(4-propan-2-ylpiperazin-4-ium-1-carbonyl)benzoate
PubChem CID2050718
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name2-(4-propan-2-ylpiperazin-4-ium-1-carbonyl)benzoate
SMILESCC(C)[NH+]1CCN(C(=O)c2ccccc2C(=O)[O-])CC1
InChIInChI=1S/C15H20N2O3/c1-11(2)16-7-9-17(10-8-16)14(18)12-5-3-4-6-13(12)15(19)20/h3-6,11H,7-10H2,1-2H3,(H,19,20)
InChIKeyOZPACEBYRUSSCR-UHFFFAOYSA-N
XLogP-1.20
TPSA64.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 5-1.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2-methoxyphenyl)-(4-propan-2-ylpiperazin-4-ium-1-yl)methanone
CID 4743493
2-(4-prop-2-enylpiperazin-4-ium-1-carbonyl)benzoate
CID 2050817
2-(piperazin-4-ium-1-carbonyl)benzoate
CID 7015004
disilver;phthalate
CID 21449237
2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazine-1-carbonyl]benzoate
CID 2051875
2-(4-naphthalen-2-ylpiperazine-1-carbonyl)benzoate
CID 2051736
nickel(2+);phthalate
CID 15798393
pentakis(lead(2+));phthalate
CID 173427098
lead(2+) dihydride;phthalate
CID 155293254
(2S)-2-[4-(2-chlorobenzoyl)piperazin-1-ium-1-yl]-N-(2-methylsulfanylphenyl)propanamide
CID 9357312
2-[4-(2,4-dimethoxyphenyl)sulfonylpiperazine-1-carbonyl]benzoate
CID 2051902
disodium;hydron;phthalate
CID 23089010

Frequently Asked Questions

What is the IUPAC name of 2-(4-propan-2-ylpiperazin-4-ium-1-carbonyl)benzoate?
The IUPAC name of 2-(4-propan-2-ylpiperazin-4-ium-1-carbonyl)benzoate (CID 2050718) is 2-(4-propan-2-ylpiperazin-4-ium-1-carbonyl)benzoate.
What is the SMILES notation for 2-(4-propan-2-ylpiperazin-4-ium-1-carbonyl)benzoate?
The canonical SMILES for 2-(4-propan-2-ylpiperazin-4-ium-1-carbonyl)benzoate is CC(C)[NH+]1CCN(C(=O)c2ccccc2C(=O)[O-])CC1.
What is the InChIKey of 2-(4-propan-2-ylpiperazin-4-ium-1-carbonyl)benzoate?
The InChIKey is OZPACEBYRUSSCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-11(2)16-7-9-17(10-8-16)14(18)12-5-3-4-6-13(12)15(19)20/h3-6,11H,7-10H2,1-2H3,(H,19,20).
What are the key properties of 2-(4-propan-2-ylpiperazin-4-ium-1-carbonyl)benzoate?
2-(4-propan-2-ylpiperazin-4-ium-1-carbonyl)benzoate has a molecular weight of 276.34 g/mol, XLogP of -1.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-propan-2-ylpiperazin-4-ium-1-carbonyl)benzoate is sourced from PubChem (CID 2050718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).