2-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid

C20H28N2O3 — CID 2933094

IUPAC2-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid
SMILESCc1cccc(N2CCN(C(=O)C3CCCCC3C(=O)O)CC2)c1C
InChIInChI=1S/C20H28N2O3/c1-14-6-5-9-18(15(14)2)21-10-12-22(13-11-21)19(23)16-7-3-4-8-17(16)20(24)25/h5-6,9,16-17H,3-4,7-8,10-13H2,1-2H3,(H,24,25)
InChIKeyZQVWVLHRJCXSMM-UHFFFAOYSA-N
MW344.45 g/mol
LogP2.84
Rot. Bonds3

About 2-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid

2-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid (PubChem CID 2933094) has the molecular formula C20H28N2O3 and a molecular weight of 344.45 g/mol. Its IUPAC name is 2-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid
PubChem CID2933094
Molecular FormulaC20H28N2O3
Molecular Weight344.45 g/mol
Exact Mass344.21
IUPAC Name2-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid
SMILESCc1cccc(N2CCN(C(=O)C3CCCCC3C(=O)O)CC2)c1C
InChIInChI=1S/C20H28N2O3/c1-14-6-5-9-18(15(14)2)21-10-12-22(13-11-21)19(23)16-7-3-4-8-17(16)20(24)25/h5-6,9,16-17H,3-4,7-8,10-13H2,1-2H3,(H,24,25)
InChIKeyZQVWVLHRJCXSMM-UHFFFAOYSA-N
XLogP2.84
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid (CID 2933094) is 2-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid is Cc1cccc(N2CCN(C(=O)C3CCCCC3C(=O)O)CC2)c1C.
What is the InChIKey of 2-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid?
The InChIKey is ZQVWVLHRJCXSMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O3/c1-14-6-5-9-18(15(14)2)21-10-12-22(13-11-21)19(23)16-7-3-4-8-17(16)20(24)25/h5-6,9,16-17H,3-4,7-8,10-13H2,1-2H3,(H,24,25).
What are the key properties of 2-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid?
2-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid has a molecular weight of 344.45 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 2933094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).