5-amino-2-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]benzoic acid

C18H22N4O2 — CID 67106963

IUPAC5-amino-2-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]benzoic acid
SMILESCc1cc(C)nc(N2CCN(c3ccc(N)cc3C(=O)O)CC2)c1
InChIInChI=1S/C18H22N4O2/c1-12-9-13(2)20-17(10-12)22-7-5-21(6-8-22)16-4-3-14(19)11-15(16)18(23)24/h3-4,9-11H,5-8,19H2,1-2H3,(H,23,24)
InChIKeyBUBXNFDSJMHBKK-UHFFFAOYSA-N
MW326.40 g/mol
LogP2.31
Rot. Bonds3

About 5-amino-2-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]benzoic acid

5-amino-2-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]benzoic acid (PubChem CID 67106963) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is 5-amino-2-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]benzoic acid.

Molecular Properties

Compound Name5-amino-2-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]benzoic acid
PubChem CID67106963
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name5-amino-2-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]benzoic acid
SMILESCc1cc(C)nc(N2CCN(c3ccc(N)cc3C(=O)O)CC2)c1
InChIInChI=1S/C18H22N4O2/c1-12-9-13(2)20-17(10-12)22-7-5-21(6-8-22)16-4-3-14(19)11-15(16)18(23)24/h3-4,9-11H,5-8,19H2,1-2H3,(H,23,24)
InChIKeyBUBXNFDSJMHBKK-UHFFFAOYSA-N
XLogP2.31
TPSA82.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

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CID 12784668
5-amino-2-(4-propan-2-ylpiperidin-1-yl)benzoic acid
CID 12784702
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CID 12784713
1-(4,6-dimethyl-2-pyridinyl)-4-phenylpiperazine
CID 141329163
2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]-5-sulfamoylbenzoic acid
CID 136549577
5-amino-2-(4-methyl-3-oxopiperazin-1-yl)benzoic acid
CID 64694563
5-amino-2-(3,3-dimethoxyazetidin-1-yl)benzoic acid
CID 79688545
5-amino-2-(2,2,6,6-tetramethylmorpholin-4-yl)benzoic acid
CID 102745193
2-(3-acetamidopyrrolidin-1-yl)-5-aminobenzoic acid
CID 113402594
5-amino-2-(3-hydroxypyrrolidin-1-yl)benzoic acid
CID 62943071
5-amino-2-(3-carbamoyl-3-methylpyrrolidin-1-yl)benzoic acid
CID 114082441
5-amino-2-(2,6-dimethyl-4-oxo-1-pyridinyl)benzoic acid
CID 79885475

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]benzoic acid?
The IUPAC name of 5-amino-2-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]benzoic acid (CID 67106963) is 5-amino-2-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]benzoic acid.
What is the SMILES notation for 5-amino-2-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]benzoic acid?
The canonical SMILES for 5-amino-2-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]benzoic acid is Cc1cc(C)nc(N2CCN(c3ccc(N)cc3C(=O)O)CC2)c1.
What is the InChIKey of 5-amino-2-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]benzoic acid?
The InChIKey is BUBXNFDSJMHBKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-12-9-13(2)20-17(10-12)22-7-5-21(6-8-22)16-4-3-14(19)11-15(16)18(23)24/h3-4,9-11H,5-8,19H2,1-2H3,(H,23,24).
What are the key properties of 5-amino-2-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]benzoic acid?
5-amino-2-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]benzoic acid has a molecular weight of 326.40 g/mol, XLogP of 2.31, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]benzoic acid is sourced from PubChem (CID 67106963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).