[4-(4-pyridin-3-ylpiperazin-1-yl)phenyl]azanium;hydroxide;hydrate

C15H22N4O2 — CID 159789123

IUPAC[4-(4-pyridin-3-ylpiperazin-1-yl)phenyl]azanium;hydroxide;hydrate
SMILESO.[NH3+]c1ccc(N2CCN(c3cccnc3)CC2)cc1.[OH-]
InChIInChI=1S/C15H18N4.2H2O/c16-13-3-5-14(6-4-13)18-8-10-19(11-9-18)15-2-1-7-17-12-15;;/h1-7,12H,8-11,16H2;2*1H2
InChIKeyVQWXTTISSBHHJS-UHFFFAOYSA-N
MW290.37 g/mol
LogP0.28
Rot. Bonds2

About [4-(4-pyridin-3-ylpiperazin-1-yl)phenyl]azanium;hydroxide;hydrate

[4-(4-pyridin-3-ylpiperazin-1-yl)phenyl]azanium;hydroxide;hydrate (PubChem CID 159789123) has the molecular formula C15H22N4O2 and a molecular weight of 290.37 g/mol. Its IUPAC name is [4-(4-pyridin-3-ylpiperazin-1-yl)phenyl]azanium;hydroxide;hydrate.

Molecular Properties

Compound Name[4-(4-pyridin-3-ylpiperazin-1-yl)phenyl]azanium;hydroxide;hydrate
PubChem CID159789123
Molecular FormulaC15H22N4O2
Molecular Weight290.37 g/mol
Exact Mass290.17
IUPAC Name[4-(4-pyridin-3-ylpiperazin-1-yl)phenyl]azanium;hydroxide;hydrate
SMILESO.[NH3+]c1ccc(N2CCN(c3cccnc3)CC2)cc1.[OH-]
InChIInChI=1S/C15H18N4.2H2O/c16-13-3-5-14(6-4-13)18-8-10-19(11-9-18)15-2-1-7-17-12-15;;/h1-7,12H,8-11,16H2;2*1H2
InChIKeyVQWXTTISSBHHJS-UHFFFAOYSA-N
XLogP0.28
TPSA108.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.37
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethane;1-methyl-4-pyridin-3-ylpiperazine
CID 144911309
(4-pyridin-3-ylpiperazin-1-yl)phosphane
CID 21025744
1-pyridin-3-ylpiperidine-4-carbonitrile
CID 71721220
8-pyridin-3-yl-8-aza-5-azoniaspiro[4.5]decane
CID 24758608
1-ethyl-4-pyridin-3-yl-1,4-diazepane
CID 22478498
ethane;1-methyl-4-(4-methylphenyl)piperazine;3-methylpyridine
CID 177158844
(1-pyridin-3-ylpiperidin-4-yl) hypochlorite
CID 174467060
2-chloro-1-(4-pyridin-3-ylpiperazin-1-yl)ethanone;dihydrochloride
CID 167917546
3-pyridin-3-yl-3-azabicyclo[3.1.0]hexane
CID 175933789
1-benzyl-4-pyridin-3-yl-1,4-diazepane
CID 22053417
1,3-dipyridin-2-yl-5-pyridin-3-yl-1,3,5-triazinane
CID 22639462
1-(2-chloro-4-phenylphenyl)-4-pyridin-3-ylpiperazine
CID 59446270

Frequently Asked Questions

What is the IUPAC name of [4-(4-pyridin-3-ylpiperazin-1-yl)phenyl]azanium;hydroxide;hydrate?
The IUPAC name of [4-(4-pyridin-3-ylpiperazin-1-yl)phenyl]azanium;hydroxide;hydrate (CID 159789123) is [4-(4-pyridin-3-ylpiperazin-1-yl)phenyl]azanium;hydroxide;hydrate.
What is the SMILES notation for [4-(4-pyridin-3-ylpiperazin-1-yl)phenyl]azanium;hydroxide;hydrate?
The canonical SMILES for [4-(4-pyridin-3-ylpiperazin-1-yl)phenyl]azanium;hydroxide;hydrate is O.[NH3+]c1ccc(N2CCN(c3cccnc3)CC2)cc1.[OH-].
What is the InChIKey of [4-(4-pyridin-3-ylpiperazin-1-yl)phenyl]azanium;hydroxide;hydrate?
The InChIKey is VQWXTTISSBHHJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4.2H2O/c16-13-3-5-14(6-4-13)18-8-10-19(11-9-18)15-2-1-7-17-12-15;;/h1-7,12H,8-11,16H2;2*1H2.
What are the key properties of [4-(4-pyridin-3-ylpiperazin-1-yl)phenyl]azanium;hydroxide;hydrate?
[4-(4-pyridin-3-ylpiperazin-1-yl)phenyl]azanium;hydroxide;hydrate has a molecular weight of 290.37 g/mol, XLogP of 0.28, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-pyridin-3-ylpiperazin-1-yl)phenyl]azanium;hydroxide;hydrate is sourced from PubChem (CID 159789123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).