4-hydroxyimino-4-[4-[4-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]butyl]phenyl]butanoic acid

C24H32N4O3 — CID 139661151

IUPAC4-hydroxyimino-4-[4-[4-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]butyl]phenyl]butanoic acid
SMILESCc1cccc(N2CCN(CCCCc3ccc(C(CCC(=O)O)=NO)cc3)CC2)n1
InChIInChI=1S/C24H32N4O3/c1-19-5-4-7-23(25-19)28-17-15-27(16-18-28)14-3-2-6-20-8-10-21(11-9-20)22(26-31)12-13-24(29)30/h4-5,7-11,31H,2-3,6,12-18H2,1H3,(H,29,30)
InChIKeyLXMARZUJKMCKBJ-UHFFFAOYSA-N
MW424.55 g/mol
LogP3.58
Rot. Bonds10

About 4-hydroxyimino-4-[4-[4-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]butyl]phenyl]butanoic acid

4-hydroxyimino-4-[4-[4-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]butyl]phenyl]butanoic acid (PubChem CID 139661151) has the molecular formula C24H32N4O3 and a molecular weight of 424.55 g/mol. Its IUPAC name is 4-hydroxyimino-4-[4-[4-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]butyl]phenyl]butanoic acid.

Molecular Properties

Compound Name4-hydroxyimino-4-[4-[4-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]butyl]phenyl]butanoic acid
PubChem CID139661151
Molecular FormulaC24H32N4O3
Molecular Weight424.55 g/mol
Exact Mass424.25
IUPAC Name4-hydroxyimino-4-[4-[4-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]butyl]phenyl]butanoic acid
SMILESCc1cccc(N2CCN(CCCCc3ccc(C(CCC(=O)O)=NO)cc3)CC2)n1
InChIInChI=1S/C24H32N4O3/c1-19-5-4-7-23(25-19)28-17-15-27(16-18-28)14-3-2-6-20-8-10-21(11-9-20)22(26-31)12-13-24(29)30/h4-5,7-11,31H,2-3,6,12-18H2,1H3,(H,29,30)
InChIKeyLXMARZUJKMCKBJ-UHFFFAOYSA-N
XLogP3.58
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxyimino-4-[4-[4-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]butyl]phenyl]butanoic acid?
The IUPAC name of 4-hydroxyimino-4-[4-[4-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]butyl]phenyl]butanoic acid (CID 139661151) is 4-hydroxyimino-4-[4-[4-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]butyl]phenyl]butanoic acid.
What is the SMILES notation for 4-hydroxyimino-4-[4-[4-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]butyl]phenyl]butanoic acid?
The canonical SMILES for 4-hydroxyimino-4-[4-[4-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]butyl]phenyl]butanoic acid is Cc1cccc(N2CCN(CCCCc3ccc(C(CCC(=O)O)=NO)cc3)CC2)n1.
What is the InChIKey of 4-hydroxyimino-4-[4-[4-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]butyl]phenyl]butanoic acid?
The InChIKey is LXMARZUJKMCKBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O3/c1-19-5-4-7-23(25-19)28-17-15-27(16-18-28)14-3-2-6-20-8-10-21(11-9-20)22(26-31)12-13-24(29)30/h4-5,7-11,31H,2-3,6,12-18H2,1H3,(H,29,30).
What are the key properties of 4-hydroxyimino-4-[4-[4-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]butyl]phenyl]butanoic acid?
4-hydroxyimino-4-[4-[4-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]butyl]phenyl]butanoic acid has a molecular weight of 424.55 g/mol, XLogP of 3.58, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxyimino-4-[4-[4-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]butyl]phenyl]butanoic acid is sourced from PubChem (CID 139661151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).