3-[[2-[4-(4-aminophenyl)piperazin-1-yl]-4-pyridinyl]oxy]butanoic acid

C19H24N4O3 — CID 173063677

IUPAC3-[[2-[4-(4-aminophenyl)piperazin-1-yl]-4-pyridinyl]oxy]butanoic acid
SMILESCC(CC(=O)O)Oc1ccnc(N2CCN(c3ccc(N)cc3)CC2)c1
InChIInChI=1S/C19H24N4O3/c1-14(12-19(24)25)26-17-6-7-21-18(13-17)23-10-8-22(9-11-23)16-4-2-15(20)3-5-16/h2-7,13-14H,8-12,20H2,1H3,(H,24,25)
InChIKeyNZFUUQJAEZYNMQ-UHFFFAOYSA-N
MW356.43 g/mol
LogP2.23
Rot. Bonds6

About 3-[[2-[4-(4-aminophenyl)piperazin-1-yl]-4-pyridinyl]oxy]butanoic acid

3-[[2-[4-(4-aminophenyl)piperazin-1-yl]-4-pyridinyl]oxy]butanoic acid (PubChem CID 173063677) has the molecular formula C19H24N4O3 and a molecular weight of 356.43 g/mol. Its IUPAC name is 3-[[2-[4-(4-aminophenyl)piperazin-1-yl]-4-pyridinyl]oxy]butanoic acid.

Molecular Properties

Compound Name3-[[2-[4-(4-aminophenyl)piperazin-1-yl]-4-pyridinyl]oxy]butanoic acid
PubChem CID173063677
Molecular FormulaC19H24N4O3
Molecular Weight356.43 g/mol
Exact Mass356.18
IUPAC Name3-[[2-[4-(4-aminophenyl)piperazin-1-yl]-4-pyridinyl]oxy]butanoic acid
SMILESCC(CC(=O)O)Oc1ccnc(N2CCN(c3ccc(N)cc3)CC2)c1
InChIInChI=1S/C19H24N4O3/c1-14(12-19(24)25)26-17-6-7-21-18(13-17)23-10-8-22(9-11-23)16-4-2-15(20)3-5-16/h2-7,13-14H,8-12,20H2,1H3,(H,24,25)
InChIKeyNZFUUQJAEZYNMQ-UHFFFAOYSA-N
XLogP2.23
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[4-(4-aminophenyl)piperazin-1-yl]-4-pyridinyl]oxy]butanoic acid?
The IUPAC name of 3-[[2-[4-(4-aminophenyl)piperazin-1-yl]-4-pyridinyl]oxy]butanoic acid (CID 173063677) is 3-[[2-[4-(4-aminophenyl)piperazin-1-yl]-4-pyridinyl]oxy]butanoic acid.
What is the SMILES notation for 3-[[2-[4-(4-aminophenyl)piperazin-1-yl]-4-pyridinyl]oxy]butanoic acid?
The canonical SMILES for 3-[[2-[4-(4-aminophenyl)piperazin-1-yl]-4-pyridinyl]oxy]butanoic acid is CC(CC(=O)O)Oc1ccnc(N2CCN(c3ccc(N)cc3)CC2)c1.
What is the InChIKey of 3-[[2-[4-(4-aminophenyl)piperazin-1-yl]-4-pyridinyl]oxy]butanoic acid?
The InChIKey is NZFUUQJAEZYNMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O3/c1-14(12-19(24)25)26-17-6-7-21-18(13-17)23-10-8-22(9-11-23)16-4-2-15(20)3-5-16/h2-7,13-14H,8-12,20H2,1H3,(H,24,25).
What are the key properties of 3-[[2-[4-(4-aminophenyl)piperazin-1-yl]-4-pyridinyl]oxy]butanoic acid?
3-[[2-[4-(4-aminophenyl)piperazin-1-yl]-4-pyridinyl]oxy]butanoic acid has a molecular weight of 356.43 g/mol, XLogP of 2.23, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[4-(4-aminophenyl)piperazin-1-yl]-4-pyridinyl]oxy]butanoic acid is sourced from PubChem (CID 173063677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).