2-[(E)-hydroxyiminomethyl]-6-(4-piperazin-1-ylbutyl)pyridin-3-ol

C14H22N4O2 — CID 162753305

IUPAC2-[(E)-hydroxyiminomethyl]-6-(4-piperazin-1-ylbutyl)pyridin-3-ol
SMILESO/N=C/c1nc(CCCCN2CCNCC2)ccc1O
InChIInChI=1S/C14H22N4O2/c19-14-5-4-12(17-13(14)11-16-20)3-1-2-8-18-9-6-15-7-10-18/h4-5,11,15,19-20H,1-3,6-10H2/b16-11+
InChIKeyXRXTZUBYEOBASP-LFIBNONCSA-N
MW278.36 g/mol
LogP0.82
Rot. Bonds6

About 2-[(E)-hydroxyiminomethyl]-6-(4-piperazin-1-ylbutyl)pyridin-3-ol

2-[(E)-hydroxyiminomethyl]-6-(4-piperazin-1-ylbutyl)pyridin-3-ol (PubChem CID 162753305) has the molecular formula C14H22N4O2 and a molecular weight of 278.36 g/mol. Its IUPAC name is 2-[(E)-hydroxyiminomethyl]-6-(4-piperazin-1-ylbutyl)pyridin-3-ol.

Molecular Properties

Compound Name2-[(E)-hydroxyiminomethyl]-6-(4-piperazin-1-ylbutyl)pyridin-3-ol
PubChem CID162753305
Molecular FormulaC14H22N4O2
Molecular Weight278.36 g/mol
Exact Mass278.17
IUPAC Name2-[(E)-hydroxyiminomethyl]-6-(4-piperazin-1-ylbutyl)pyridin-3-ol
SMILESO/N=C/c1nc(CCCCN2CCNCC2)ccc1O
InChIInChI=1S/C14H22N4O2/c19-14-5-4-12(17-13(14)11-16-20)3-1-2-8-18-9-6-15-7-10-18/h4-5,11,15,19-20H,1-3,6-10H2/b16-11+
InChIKeyXRXTZUBYEOBASP-LFIBNONCSA-N
XLogP0.82
TPSA80.98 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 50.82
H-Bond Donors ≤ 53
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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Related Compounds

2-[(E)-hydroxyiminomethyl]-6-(piperidin-1-ylmethyl)pyridin-3-ol
CID 169034688
2-(3-piperazin-1-ylpropyl)quinolin-8-ol
CID 170868281
2-(4-piperazin-1-ylbutyl)phenol
CID 83930504
2-ethenyl-6-[4-(3-methylpiperidin-1-yl)butyl]pyridin-3-ol
CID 170191508
3-(5-piperazin-1-ylpentyl)-1,2-oxazole;propane
CID 153330321
5-(4-piperazin-1-ylbutyl)pyrimidine
CID 121009202
1-(8-phenyloctyl)-1,4,7,10-tetrazacyclododecane
CID 137439180
3-(3-piperazin-1-ylpropyl)isoquinoline
CID 170868308
3-(3-piperazin-1-ylpropyl)cinnoline
CID 116988016
1-[4-(3-chlorophenyl)butyl]piperazine
CID 83924570
2-(4-piperazin-1-ylbutyl)benzoic acid
CID 83954010
4-chloro-2-(2-piperazin-1-ylethyliminomethyl)phenol
CID 135659262

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-hydroxyiminomethyl]-6-(4-piperazin-1-ylbutyl)pyridin-3-ol?
The IUPAC name of 2-[(E)-hydroxyiminomethyl]-6-(4-piperazin-1-ylbutyl)pyridin-3-ol (CID 162753305) is 2-[(E)-hydroxyiminomethyl]-6-(4-piperazin-1-ylbutyl)pyridin-3-ol.
What is the SMILES notation for 2-[(E)-hydroxyiminomethyl]-6-(4-piperazin-1-ylbutyl)pyridin-3-ol?
The canonical SMILES for 2-[(E)-hydroxyiminomethyl]-6-(4-piperazin-1-ylbutyl)pyridin-3-ol is O/N=C/c1nc(CCCCN2CCNCC2)ccc1O.
What is the InChIKey of 2-[(E)-hydroxyiminomethyl]-6-(4-piperazin-1-ylbutyl)pyridin-3-ol?
The InChIKey is XRXTZUBYEOBASP-LFIBNONCSA-N. The full InChI is InChI=1S/C14H22N4O2/c19-14-5-4-12(17-13(14)11-16-20)3-1-2-8-18-9-6-15-7-10-18/h4-5,11,15,19-20H,1-3,6-10H2/b16-11+.
What are the key properties of 2-[(E)-hydroxyiminomethyl]-6-(4-piperazin-1-ylbutyl)pyridin-3-ol?
2-[(E)-hydroxyiminomethyl]-6-(4-piperazin-1-ylbutyl)pyridin-3-ol has a molecular weight of 278.36 g/mol, XLogP of 0.82, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-hydroxyiminomethyl]-6-(4-piperazin-1-ylbutyl)pyridin-3-ol is sourced from PubChem (CID 162753305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).