3-[4-(2-cyano-5-methoxyphenyl)piperazin-1-yl]propanoic acid

C15H19N3O3 — CID 81296330

IUPAC3-[4-(2-cyano-5-methoxyphenyl)piperazin-1-yl]propanoic acid
SMILESCOc1ccc(C#N)c(N2CCN(CCC(=O)O)CC2)c1
InChIInChI=1S/C15H19N3O3/c1-21-13-3-2-12(11-16)14(10-13)18-8-6-17(7-9-18)5-4-15(19)20/h2-3,10H,4-9H2,1H3,(H,19,20)
InChIKeyXAMVOMWSXUZNJD-UHFFFAOYSA-N
MW289.33 g/mol
LogP1.16
Rot. Bonds5

About 3-[4-(2-cyano-5-methoxyphenyl)piperazin-1-yl]propanoic acid

3-[4-(2-cyano-5-methoxyphenyl)piperazin-1-yl]propanoic acid (PubChem CID 81296330) has the molecular formula C15H19N3O3 and a molecular weight of 289.33 g/mol. Its IUPAC name is 3-[4-(2-cyano-5-methoxyphenyl)piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(2-cyano-5-methoxyphenyl)piperazin-1-yl]propanoic acid
PubChem CID81296330
Molecular FormulaC15H19N3O3
Molecular Weight289.33 g/mol
Exact Mass289.14
IUPAC Name3-[4-(2-cyano-5-methoxyphenyl)piperazin-1-yl]propanoic acid
SMILESCOc1ccc(C#N)c(N2CCN(CCC(=O)O)CC2)c1
InChIInChI=1S/C15H19N3O3/c1-21-13-3-2-12(11-16)14(10-13)18-8-6-17(7-9-18)5-4-15(19)20/h2-3,10H,4-9H2,1H3,(H,19,20)
InChIKeyXAMVOMWSXUZNJD-UHFFFAOYSA-N
XLogP1.16
TPSA76.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(2-cyano-5-methoxyphenyl)-1,4-diazepan-1-yl]acetic acid
CID 81296549
2-[1-(2-cyano-5-methoxyphenyl)azetidin-3-yl]acetic acid
CID 81300146
5-methoxy-2-[4-(2-phenylethyl)piperazin-1-yl]benzonitrile
CID 23111514
6-[4-(2-cyanophenyl)piperazin-1-yl]hexanoic acid
CID 69145059
4-acetyl-2-[4-(2-methoxyethyl)piperazin-1-yl]benzonitrile
CID 133466286
1-(2-cyano-5-methoxyphenyl)pyrrolidine-2-carboxylic acid
CID 81300236
3-[4-[(2-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]propanoic acid
CID 102877392
methyl 1-(2-cyano-5-methoxyphenyl)pyrrolidine-3-carboxylate
CID 81305780
3-[4-(3-cyano-2,6-dimethyl-4-pyridinyl)piperazin-1-yl]propanoic acid
CID 81049314
4-(2-cyano-5-methoxyphenyl)thiomorpholine-3-carboxylic acid
CID 82900939
2-(1,4-diazepan-1-yl)-4-methoxybenzonitrile
CID 81297511
2-(3,5-dioxopiperazin-1-yl)-4-methoxybenzonitrile
CID 81306288

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-cyano-5-methoxyphenyl)piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-(2-cyano-5-methoxyphenyl)piperazin-1-yl]propanoic acid (CID 81296330) is 3-[4-(2-cyano-5-methoxyphenyl)piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-(2-cyano-5-methoxyphenyl)piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-(2-cyano-5-methoxyphenyl)piperazin-1-yl]propanoic acid is COc1ccc(C#N)c(N2CCN(CCC(=O)O)CC2)c1.
What is the InChIKey of 3-[4-(2-cyano-5-methoxyphenyl)piperazin-1-yl]propanoic acid?
The InChIKey is XAMVOMWSXUZNJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3/c1-21-13-3-2-12(11-16)14(10-13)18-8-6-17(7-9-18)5-4-15(19)20/h2-3,10H,4-9H2,1H3,(H,19,20).
What are the key properties of 3-[4-(2-cyano-5-methoxyphenyl)piperazin-1-yl]propanoic acid?
3-[4-(2-cyano-5-methoxyphenyl)piperazin-1-yl]propanoic acid has a molecular weight of 289.33 g/mol, XLogP of 1.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-cyano-5-methoxyphenyl)piperazin-1-yl]propanoic acid is sourced from PubChem (CID 81296330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).