2-amino-4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butanoic acid

C16H25N3O2 — CID 63028507

IUPAC2-amino-4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butanoic acid
SMILESCc1cccc(N2CCN(CCC(N)C(=O)O)CC2)c1C
InChIInChI=1S/C16H25N3O2/c1-12-4-3-5-15(13(12)2)19-10-8-18(9-11-19)7-6-14(17)16(20)21/h3-5,14H,6-11,17H2,1-2H3,(H,20,21)
InChIKeyZBUVEOZUYOHWPU-UHFFFAOYSA-N
MW291.40 g/mol
LogP1.23
Rot. Bonds5

About 2-amino-4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butanoic acid

2-amino-4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butanoic acid (PubChem CID 63028507) has the molecular formula C16H25N3O2 and a molecular weight of 291.40 g/mol. Its IUPAC name is 2-amino-4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butanoic acid.

Molecular Properties

Compound Name2-amino-4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butanoic acid
PubChem CID63028507
Molecular FormulaC16H25N3O2
Molecular Weight291.40 g/mol
Exact Mass291.19
IUPAC Name2-amino-4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butanoic acid
SMILESCc1cccc(N2CCN(CCC(N)C(=O)O)CC2)c1C
InChIInChI=1S/C16H25N3O2/c1-12-4-3-5-15(13(12)2)19-10-8-18(9-11-19)7-6-14(17)16(20)21/h3-5,14H,6-11,17H2,1-2H3,(H,20,21)
InChIKeyZBUVEOZUYOHWPU-UHFFFAOYSA-N
XLogP1.23
TPSA69.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.40
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butanenitrile
CID 63028279
4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-ethylbutan-1-amine
CID 81084496
3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propanehydrazide
CID 63570945
(2S)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]propan-2-amine
CID 22689441
1-(2-chloroethyl)-4-(2,3-dimethylphenyl)piperazine
CID 61286908
3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-methyl-N-phenylpropanamide
CID 109029653
methyl 2-bromo-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propanoate
CID 81091395
2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-[(2R)-pentan-2-yl]acetamide
CID 8582991
1-amino-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propan-2-ol
CID 43245851
3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-methyl-3-oxopropanoic acid
CID 114897065
4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butanenitrile
CID 11107993
[4-(2,3-dimethylphenyl)piperazin-1-yl]-(4-ethylpiperazin-1-yl)methanone
CID 108988492

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butanoic acid?
The IUPAC name of 2-amino-4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butanoic acid (CID 63028507) is 2-amino-4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butanoic acid.
What is the SMILES notation for 2-amino-4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butanoic acid?
The canonical SMILES for 2-amino-4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butanoic acid is Cc1cccc(N2CCN(CCC(N)C(=O)O)CC2)c1C.
What is the InChIKey of 2-amino-4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butanoic acid?
The InChIKey is ZBUVEOZUYOHWPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-12-4-3-5-15(13(12)2)19-10-8-18(9-11-19)7-6-14(17)16(20)21/h3-5,14H,6-11,17H2,1-2H3,(H,20,21).
What are the key properties of 2-amino-4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butanoic acid?
2-amino-4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butanoic acid has a molecular weight of 291.40 g/mol, XLogP of 1.23, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butanoic acid is sourced from PubChem (CID 63028507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).