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

C16H22N2O3 — CID 62317426

IUPAC2-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]propanoic acid
SMILESCc1ccc(C(=O)N2CCN(C(C)C(=O)O)CC2)cc1C
InChIInChI=1S/C16H22N2O3/c1-11-4-5-14(10-12(11)2)15(19)18-8-6-17(7-9-18)13(3)16(20)21/h4-5,10,13H,6-9H2,1-3H3,(H,20,21)
InChIKeyHDTXSZPKOGNEIO-UHFFFAOYSA-N
MW290.36 g/mol
LogP1.53
Rot. Bonds3

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

2-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]propanoic acid (PubChem CID 62317426) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 2-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]propanoic acid
PubChem CID62317426
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name2-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]propanoic acid
SMILESCc1ccc(C(=O)N2CCN(C(C)C(=O)O)CC2)cc1C
InChIInChI=1S/C16H22N2O3/c1-11-4-5-14(10-12(11)2)15(19)18-8-6-17(7-9-18)13(3)16(20)21/h4-5,10,13H,6-9H2,1-3H3,(H,20,21)
InChIKeyHDTXSZPKOGNEIO-UHFFFAOYSA-N
XLogP1.53
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[4-(3-methoxy-4-methylbenzoyl)piperazin-1-yl]propanoic acid
CID 124686905
[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-(4-propan-2-ylphenyl)methanone
CID 55574956
2-[4-(3-chlorobenzoyl)piperazin-1-yl]propanoic acid
CID 62317082
2-[4-(3,5-dibromobenzoyl)piperazin-1-yl]propanoic acid
CID 107971361
2-[4-(6-oxo-1H-pyridine-3-carbonyl)piperazin-1-yl]propanoic acid
CID 62317762
2-[4-(4-hydroxy-3-methylbenzoyl)piperazin-1-yl]propanethioamide
CID 107676088
2-[4-(4-fluoro-3-methylbenzoyl)piperazin-1-yl]propanethioamide
CID 63340378
(3,4-dimethylphenyl)-[4-(morpholine-4-carbonyl)piperazin-1-yl]methanone
CID 110365079
1-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-2-methoxyethanone
CID 108537013
[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-(4-pyrrol-1-ylphenyl)methanone
CID 110347050
2-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-2-thiophen-2-ylacetonitrile
CID 110349415
2-[4-(2-fluoro-5-methylbenzoyl)piperazin-1-yl]propanoic acid
CID 62516519

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]propanoic acid?
The IUPAC name of 2-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]propanoic acid (CID 62317426) is 2-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]propanoic acid.
What is the SMILES notation for 2-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]propanoic acid?
The canonical SMILES for 2-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]propanoic acid is Cc1ccc(C(=O)N2CCN(C(C)C(=O)O)CC2)cc1C.
What is the InChIKey of 2-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]propanoic acid?
The InChIKey is HDTXSZPKOGNEIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-11-4-5-14(10-12(11)2)15(19)18-8-6-17(7-9-18)13(3)16(20)21/h4-5,10,13H,6-9H2,1-3H3,(H,20,21).
What are the key properties of 2-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]propanoic acid?
2-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]propanoic acid has a molecular weight of 290.36 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]propanoic acid is sourced from PubChem (CID 62317426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).