2-(4-butan-2-ylpiperazin-1-yl)-4-ethylcyclohexane-1-carboxylic acid

C17H32N2O2 — CID 63074579

IUPAC2-(4-butan-2-ylpiperazin-1-yl)-4-ethylcyclohexane-1-carboxylic acid
SMILESCCC1CCC(C(=O)O)C(N2CCN(C(C)CC)CC2)C1
InChIInChI=1S/C17H32N2O2/c1-4-13(3)18-8-10-19(11-9-18)16-12-14(5-2)6-7-15(16)17(20)21/h13-16H,4-12H2,1-3H3,(H,20,21)
InChIKeyQVJHNVHOUNEPEZ-UHFFFAOYSA-N
MW296.45 g/mol
LogP2.68
Rot. Bonds5

About 2-(4-butan-2-ylpiperazin-1-yl)-4-ethylcyclohexane-1-carboxylic acid

2-(4-butan-2-ylpiperazin-1-yl)-4-ethylcyclohexane-1-carboxylic acid (PubChem CID 63074579) has the molecular formula C17H32N2O2 and a molecular weight of 296.45 g/mol. Its IUPAC name is 2-(4-butan-2-ylpiperazin-1-yl)-4-ethylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-(4-butan-2-ylpiperazin-1-yl)-4-ethylcyclohexane-1-carboxylic acid
PubChem CID63074579
Molecular FormulaC17H32N2O2
Molecular Weight296.45 g/mol
Exact Mass296.25
IUPAC Name2-(4-butan-2-ylpiperazin-1-yl)-4-ethylcyclohexane-1-carboxylic acid
SMILESCCC1CCC(C(=O)O)C(N2CCN(C(C)CC)CC2)C1
InChIInChI=1S/C17H32N2O2/c1-4-13(3)18-8-10-19(11-9-18)16-12-14(5-2)6-7-15(16)17(20)21/h13-16H,4-12H2,1-3H3,(H,20,21)
InChIKeyQVJHNVHOUNEPEZ-UHFFFAOYSA-N
XLogP2.68
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.45
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-butan-2-ylpiperazin-1-yl)-4-ethylcyclohexane-1-carboxylic acid?
The IUPAC name of 2-(4-butan-2-ylpiperazin-1-yl)-4-ethylcyclohexane-1-carboxylic acid (CID 63074579) is 2-(4-butan-2-ylpiperazin-1-yl)-4-ethylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-(4-butan-2-ylpiperazin-1-yl)-4-ethylcyclohexane-1-carboxylic acid?
The canonical SMILES for 2-(4-butan-2-ylpiperazin-1-yl)-4-ethylcyclohexane-1-carboxylic acid is CCC1CCC(C(=O)O)C(N2CCN(C(C)CC)CC2)C1.
What is the InChIKey of 2-(4-butan-2-ylpiperazin-1-yl)-4-ethylcyclohexane-1-carboxylic acid?
The InChIKey is QVJHNVHOUNEPEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2O2/c1-4-13(3)18-8-10-19(11-9-18)16-12-14(5-2)6-7-15(16)17(20)21/h13-16H,4-12H2,1-3H3,(H,20,21).
What are the key properties of 2-(4-butan-2-ylpiperazin-1-yl)-4-ethylcyclohexane-1-carboxylic acid?
2-(4-butan-2-ylpiperazin-1-yl)-4-ethylcyclohexane-1-carboxylic acid has a molecular weight of 296.45 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butan-2-ylpiperazin-1-yl)-4-ethylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 63074579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).