2-[4-(3-methylphenyl)piperazin-1-ium-1-yl]acetate

C13H18N2O2 — CID 40730276

IUPAC2-[4-(3-methylphenyl)piperazin-1-ium-1-yl]acetate
SMILESCc1cccc(N2CC[NH+](CC(=O)[O-])CC2)c1
InChIInChI=1S/C13H18N2O2/c1-11-3-2-4-12(9-11)15-7-5-14(6-8-15)10-13(16)17/h2-4,9H,5-8,10H2,1H3,(H,16,17)
InChIKeyLZRPINZXOKDUBQ-UHFFFAOYSA-N
MW234.30 g/mol
LogP-1.55
Rot. Bonds3

About 2-[4-(3-methylphenyl)piperazin-1-ium-1-yl]acetate

2-[4-(3-methylphenyl)piperazin-1-ium-1-yl]acetate (PubChem CID 40730276) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 2-[4-(3-methylphenyl)piperazin-1-ium-1-yl]acetate.

Molecular Properties

Compound Name2-[4-(3-methylphenyl)piperazin-1-ium-1-yl]acetate
PubChem CID40730276
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name2-[4-(3-methylphenyl)piperazin-1-ium-1-yl]acetate
SMILESCc1cccc(N2CC[NH+](CC(=O)[O-])CC2)c1
InChIInChI=1S/C13H18N2O2/c1-11-3-2-4-12(9-11)15-7-5-14(6-8-15)10-13(16)17/h2-4,9H,5-8,10H2,1H3,(H,16,17)
InChIKeyLZRPINZXOKDUBQ-UHFFFAOYSA-N
XLogP-1.55
TPSA47.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 5-1.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[4-(3-methylphenyl)piperazin-1-ium-1-yl]acetate 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-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]acetate
CID 42182596
2-[4-(3-methylphenyl)piperazin-1-ium-1-yl]acetonitrile
CID 6926354
4-[4-(3-methylphenyl)piperazin-1-yl]-4-oxobutanoate
CID 6950012
2-amino-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone;dihydrochloride
CID 119837589
2-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]-N-(4-methylphenyl)acetamide
CID 2698419
4-[4-(3-methylphenyl)piperazin-1-yl]benzoic acid
CID 43826187
1-(3-methylphenyl)piperidine-4-carboxylic acid
CID 59023368
4-(3-methylphenyl)piperazine-1-carbohydrazide
CID 43163880
2-chloro-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 4741226
2-amino-2-ethyl-1-[4-(3-methylphenyl)piperazin-1-yl]butan-1-one
CID 79813373
N-(2-fluoro-4-methylphenyl)-2-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8592588
3-methyl-N-[2-(4-phenylpiperazin-1-ium-1-yl)ethyl]benzamide
CID 4995663

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-methylphenyl)piperazin-1-ium-1-yl]acetate?
The IUPAC name of 2-[4-(3-methylphenyl)piperazin-1-ium-1-yl]acetate (CID 40730276) is 2-[4-(3-methylphenyl)piperazin-1-ium-1-yl]acetate.
What is the SMILES notation for 2-[4-(3-methylphenyl)piperazin-1-ium-1-yl]acetate?
The canonical SMILES for 2-[4-(3-methylphenyl)piperazin-1-ium-1-yl]acetate is Cc1cccc(N2CC[NH+](CC(=O)[O-])CC2)c1.
What is the InChIKey of 2-[4-(3-methylphenyl)piperazin-1-ium-1-yl]acetate?
The InChIKey is LZRPINZXOKDUBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-11-3-2-4-12(9-11)15-7-5-14(6-8-15)10-13(16)17/h2-4,9H,5-8,10H2,1H3,(H,16,17).
What are the key properties of 2-[4-(3-methylphenyl)piperazin-1-ium-1-yl]acetate?
2-[4-(3-methylphenyl)piperazin-1-ium-1-yl]acetate has a molecular weight of 234.30 g/mol, XLogP of -1.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-methylphenyl)piperazin-1-ium-1-yl]acetate is sourced from PubChem (CID 40730276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).