3-[4-(2,4-dimethylcyclohexyl)piperazin-1-yl]propanoic acid

C15H28N2O2 — CID 65055765

IUPAC3-[4-(2,4-dimethylcyclohexyl)piperazin-1-yl]propanoic acid
SMILESCC1CCC(N2CCN(CCC(=O)O)CC2)C(C)C1
InChIInChI=1S/C15H28N2O2/c1-12-3-4-14(13(2)11-12)17-9-7-16(8-10-17)6-5-15(18)19/h12-14H,3-11H2,1-2H3,(H,18,19)
InChIKeyYEJJKZITWOQKGP-UHFFFAOYSA-N
MW268.40 g/mol
LogP1.90
Rot. Bonds4

About 3-[4-(2,4-dimethylcyclohexyl)piperazin-1-yl]propanoic acid

3-[4-(2,4-dimethylcyclohexyl)piperazin-1-yl]propanoic acid (PubChem CID 65055765) has the molecular formula C15H28N2O2 and a molecular weight of 268.40 g/mol. Its IUPAC name is 3-[4-(2,4-dimethylcyclohexyl)piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(2,4-dimethylcyclohexyl)piperazin-1-yl]propanoic acid
PubChem CID65055765
Molecular FormulaC15H28N2O2
Molecular Weight268.40 g/mol
Exact Mass268.22
IUPAC Name3-[4-(2,4-dimethylcyclohexyl)piperazin-1-yl]propanoic acid
SMILESCC1CCC(N2CCN(CCC(=O)O)CC2)C(C)C1
InChIInChI=1S/C15H28N2O2/c1-12-3-4-14(13(2)11-12)17-9-7-16(8-10-17)6-5-15(18)19/h12-14H,3-11H2,1-2H3,(H,18,19)
InChIKeyYEJJKZITWOQKGP-UHFFFAOYSA-N
XLogP1.90
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[4-(2,4-dimethylcyclohexyl)piperazin-1-yl]propanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,4-dimethylcyclohexyl)piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-(2,4-dimethylcyclohexyl)piperazin-1-yl]propanoic acid (CID 65055765) is 3-[4-(2,4-dimethylcyclohexyl)piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-(2,4-dimethylcyclohexyl)piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-(2,4-dimethylcyclohexyl)piperazin-1-yl]propanoic acid is CC1CCC(N2CCN(CCC(=O)O)CC2)C(C)C1.
What is the InChIKey of 3-[4-(2,4-dimethylcyclohexyl)piperazin-1-yl]propanoic acid?
The InChIKey is YEJJKZITWOQKGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O2/c1-12-3-4-14(13(2)11-12)17-9-7-16(8-10-17)6-5-15(18)19/h12-14H,3-11H2,1-2H3,(H,18,19).
What are the key properties of 3-[4-(2,4-dimethylcyclohexyl)piperazin-1-yl]propanoic acid?
3-[4-(2,4-dimethylcyclohexyl)piperazin-1-yl]propanoic acid has a molecular weight of 268.40 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,4-dimethylcyclohexyl)piperazin-1-yl]propanoic acid is sourced from PubChem (CID 65055765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).