3-[4-(3-cyano-2,6-dimethyl-4-pyridinyl)piperazin-1-yl]propanoic acid

C15H20N4O2 — CID 81049314

IUPAC3-[4-(3-cyano-2,6-dimethyl-4-pyridinyl)piperazin-1-yl]propanoic acid
SMILESCc1cc(N2CCN(CCC(=O)O)CC2)c(C#N)c(C)n1
InChIInChI=1S/C15H20N4O2/c1-11-9-14(13(10-16)12(2)17-11)19-7-5-18(6-8-19)4-3-15(20)21/h9H,3-8H2,1-2H3,(H,20,21)
InChIKeyUIDWOEKFMSOEOD-UHFFFAOYSA-N
MW288.35 g/mol
LogP1.17
Rot. Bonds4

About 3-[4-(3-cyano-2,6-dimethyl-4-pyridinyl)piperazin-1-yl]propanoic acid

3-[4-(3-cyano-2,6-dimethyl-4-pyridinyl)piperazin-1-yl]propanoic acid (PubChem CID 81049314) has the molecular formula C15H20N4O2 and a molecular weight of 288.35 g/mol. Its IUPAC name is 3-[4-(3-cyano-2,6-dimethyl-4-pyridinyl)piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(3-cyano-2,6-dimethyl-4-pyridinyl)piperazin-1-yl]propanoic acid
PubChem CID81049314
Molecular FormulaC15H20N4O2
Molecular Weight288.35 g/mol
Exact Mass288.16
IUPAC Name3-[4-(3-cyano-2,6-dimethyl-4-pyridinyl)piperazin-1-yl]propanoic acid
SMILESCc1cc(N2CCN(CCC(=O)O)CC2)c(C#N)c(C)n1
InChIInChI=1S/C15H20N4O2/c1-11-9-14(13(10-16)12(2)17-11)19-7-5-18(6-8-19)4-3-15(20)21/h9H,3-8H2,1-2H3,(H,20,21)
InChIKeyUIDWOEKFMSOEOD-UHFFFAOYSA-N
XLogP1.17
TPSA80.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-cyano-2,6-dimethyl-4-pyridinyl)piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-(3-cyano-2,6-dimethyl-4-pyridinyl)piperazin-1-yl]propanoic acid (CID 81049314) is 3-[4-(3-cyano-2,6-dimethyl-4-pyridinyl)piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-(3-cyano-2,6-dimethyl-4-pyridinyl)piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-(3-cyano-2,6-dimethyl-4-pyridinyl)piperazin-1-yl]propanoic acid is Cc1cc(N2CCN(CCC(=O)O)CC2)c(C#N)c(C)n1.
What is the InChIKey of 3-[4-(3-cyano-2,6-dimethyl-4-pyridinyl)piperazin-1-yl]propanoic acid?
The InChIKey is UIDWOEKFMSOEOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O2/c1-11-9-14(13(10-16)12(2)17-11)19-7-5-18(6-8-19)4-3-15(20)21/h9H,3-8H2,1-2H3,(H,20,21).
What are the key properties of 3-[4-(3-cyano-2,6-dimethyl-4-pyridinyl)piperazin-1-yl]propanoic acid?
3-[4-(3-cyano-2,6-dimethyl-4-pyridinyl)piperazin-1-yl]propanoic acid has a molecular weight of 288.35 g/mol, XLogP of 1.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-cyano-2,6-dimethyl-4-pyridinyl)piperazin-1-yl]propanoic acid is sourced from PubChem (CID 81049314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).