4-[6-(4-methylanilino)-2-pyridinyl]piperazine-1-carboxylic acid

C17H20N4O2 — CID 122624076

IUPAC4-[6-(4-methylanilino)-2-pyridinyl]piperazine-1-carboxylic acid
SMILESCc1ccc(Nc2cccc(N3CCN(C(=O)O)CC3)n2)cc1
InChIInChI=1S/C17H20N4O2/c1-13-5-7-14(8-6-13)18-15-3-2-4-16(19-15)20-9-11-21(12-10-20)17(22)23/h2-8H,9-12H2,1H3,(H,18,19)(H,22,23)
InChIKeyDPWHLEYFYNKZEM-UHFFFAOYSA-N
MW312.37 g/mol
LogP2.93
Rot. Bonds3

About 4-[6-(4-methylanilino)-2-pyridinyl]piperazine-1-carboxylic acid

4-[6-(4-methylanilino)-2-pyridinyl]piperazine-1-carboxylic acid (PubChem CID 122624076) has the molecular formula C17H20N4O2 and a molecular weight of 312.37 g/mol. Its IUPAC name is 4-[6-(4-methylanilino)-2-pyridinyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[6-(4-methylanilino)-2-pyridinyl]piperazine-1-carboxylic acid
PubChem CID122624076
Molecular FormulaC17H20N4O2
Molecular Weight312.37 g/mol
Exact Mass312.16
IUPAC Name4-[6-(4-methylanilino)-2-pyridinyl]piperazine-1-carboxylic acid
SMILESCc1ccc(Nc2cccc(N3CCN(C(=O)O)CC3)n2)cc1
InChIInChI=1S/C17H20N4O2/c1-13-5-7-14(8-6-13)18-15-3-2-4-16(19-15)20-9-11-21(12-10-20)17(22)23/h2-8H,9-12H2,1H3,(H,18,19)(H,22,23)
InChIKeyDPWHLEYFYNKZEM-UHFFFAOYSA-N
XLogP2.93
TPSA68.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(4-methylanilino)-2-pyridinyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[6-(4-methylanilino)-2-pyridinyl]piperazine-1-carboxylic acid (CID 122624076) is 4-[6-(4-methylanilino)-2-pyridinyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[6-(4-methylanilino)-2-pyridinyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[6-(4-methylanilino)-2-pyridinyl]piperazine-1-carboxylic acid is Cc1ccc(Nc2cccc(N3CCN(C(=O)O)CC3)n2)cc1.
What is the InChIKey of 4-[6-(4-methylanilino)-2-pyridinyl]piperazine-1-carboxylic acid?
The InChIKey is DPWHLEYFYNKZEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2/c1-13-5-7-14(8-6-13)18-15-3-2-4-16(19-15)20-9-11-21(12-10-20)17(22)23/h2-8H,9-12H2,1H3,(H,18,19)(H,22,23).
What are the key properties of 4-[6-(4-methylanilino)-2-pyridinyl]piperazine-1-carboxylic acid?
4-[6-(4-methylanilino)-2-pyridinyl]piperazine-1-carboxylic acid has a molecular weight of 312.37 g/mol, XLogP of 2.93, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(4-methylanilino)-2-pyridinyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 122624076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).