2-[4-[2-(3-methylphenoxy)propanoyl]piperazin-1-yl]acetic acid

C16H22N2O4 — CID 119136172

IUPAC2-[4-[2-(3-methylphenoxy)propanoyl]piperazin-1-yl]acetic acid
SMILESCc1cccc(OC(C)C(=O)N2CCN(CC(=O)O)CC2)c1
InChIInChI=1S/C16H22N2O4/c1-12-4-3-5-14(10-12)22-13(2)16(21)18-8-6-17(7-9-18)11-15(19)20/h3-5,10,13H,6-9,11H2,1-2H3,(H,19,20)
InChIKeyUWEFPGVCKZAQGM-UHFFFAOYSA-N
MW306.36 g/mol
LogP0.99
Rot. Bonds5

About 2-[4-[2-(3-methylphenoxy)propanoyl]piperazin-1-yl]acetic acid

2-[4-[2-(3-methylphenoxy)propanoyl]piperazin-1-yl]acetic acid (PubChem CID 119136172) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is 2-[4-[2-(3-methylphenoxy)propanoyl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-(3-methylphenoxy)propanoyl]piperazin-1-yl]acetic acid
PubChem CID119136172
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Name2-[4-[2-(3-methylphenoxy)propanoyl]piperazin-1-yl]acetic acid
SMILESCc1cccc(OC(C)C(=O)N2CCN(CC(=O)O)CC2)c1
InChIInChI=1S/C16H22N2O4/c1-12-4-3-5-14(10-12)22-13(2)16(21)18-8-6-17(7-9-18)11-15(19)20/h3-5,10,13H,6-9,11H2,1-2H3,(H,19,20)
InChIKeyUWEFPGVCKZAQGM-UHFFFAOYSA-N
XLogP0.99
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[2-(3-methylphenoxy)propanoyl]piperazin-1-yl]-N-(4-methylphenyl)acetamide
CID 18115506
1-[2-(3-methylphenoxy)propanoyl]piperidin-4-one
CID 82044939
1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]-2-(3-methylphenoxy)propan-1-one
CID 134063478
2-[methyl-[(4R)-1-[(2R)-2-(3-methylphenoxy)propanoyl]azepan-4-yl]amino]acetic acid
CID 129399199
2-[4-[2-(4-methylphenoxy)propanoyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 78803715
ethyl 1-[2-(3-methylphenoxy)propanoyl]piperidine-4-carboxylate
CID 78784294
1-[4-(ethylaminomethyl)piperidin-1-yl]-2-(3-methylphenoxy)propan-1-one
CID 119644184
2-[acetyl-[(4R)-1-[(2S)-2-(3-methylphenoxy)propanoyl]azepan-4-yl]amino]acetic acid
CID 129468483
2-[4-[2-(3-chlorophenoxy)propanoyl]piperazin-1-yl]-N-cyclopropylacetamide
CID 51206927
N-(2,3-dimethylphenyl)-2-[4-(2-phenoxypropanoyl)piperazin-1-yl]acetamide
CID 18116033
1-(4-benzylpiperazin-1-yl)-2-(4-methylphenoxy)propan-1-one
CID 17200498
2-(3-chlorophenoxy)-1-[4-(2-methylpropyl)piperazin-1-yl]propan-1-one
CID 112765505

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(3-methylphenoxy)propanoyl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-[2-(3-methylphenoxy)propanoyl]piperazin-1-yl]acetic acid (CID 119136172) is 2-[4-[2-(3-methylphenoxy)propanoyl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[2-(3-methylphenoxy)propanoyl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[2-(3-methylphenoxy)propanoyl]piperazin-1-yl]acetic acid is Cc1cccc(OC(C)C(=O)N2CCN(CC(=O)O)CC2)c1.
What is the InChIKey of 2-[4-[2-(3-methylphenoxy)propanoyl]piperazin-1-yl]acetic acid?
The InChIKey is UWEFPGVCKZAQGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-12-4-3-5-14(10-12)22-13(2)16(21)18-8-6-17(7-9-18)11-15(19)20/h3-5,10,13H,6-9,11H2,1-2H3,(H,19,20).
What are the key properties of 2-[4-[2-(3-methylphenoxy)propanoyl]piperazin-1-yl]acetic acid?
2-[4-[2-(3-methylphenoxy)propanoyl]piperazin-1-yl]acetic acid has a molecular weight of 306.36 g/mol, XLogP of 0.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(3-methylphenoxy)propanoyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 119136172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).