(NE)-N-[[6-[4-(4-benzylpiperazin-1-yl)but-1-ynyl]-2-pyridinyl]methylidene]hydroxylamine

C21H24N4O — CID 154680189

IUPAC(NE)-N-[[6-[4-(4-benzylpiperazin-1-yl)but-1-ynyl]-2-pyridinyl]methylidene]hydroxylamine
SMILESO/N=C/c1cccc(C#CCCN2CCN(Cc3ccccc3)CC2)n1
InChIInChI=1S/C21H24N4O/c26-22-17-21-11-6-10-20(23-21)9-4-5-12-24-13-15-25(16-14-24)18-19-7-2-1-3-8-19/h1-3,6-8,10-11,17,26H,5,12-16,18H2/b22-17+
InChIKeyBDBCKGXTAYJYKW-OQKWZONESA-N
MW348.45 g/mol
LogP2.45
Rot. Bonds5

About (NE)-N-[[6-[4-(4-benzylpiperazin-1-yl)but-1-ynyl]-2-pyridinyl]methylidene]hydroxylamine

(NE)-N-[[6-[4-(4-benzylpiperazin-1-yl)but-1-ynyl]-2-pyridinyl]methylidene]hydroxylamine (PubChem CID 154680189) has the molecular formula C21H24N4O and a molecular weight of 348.45 g/mol. Its IUPAC name is (NE)-N-[[6-[4-(4-benzylpiperazin-1-yl)but-1-ynyl]-2-pyridinyl]methylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[[6-[4-(4-benzylpiperazin-1-yl)but-1-ynyl]-2-pyridinyl]methylidene]hydroxylamine
PubChem CID154680189
Molecular FormulaC21H24N4O
Molecular Weight348.45 g/mol
Exact Mass348.20
IUPAC Name(NE)-N-[[6-[4-(4-benzylpiperazin-1-yl)but-1-ynyl]-2-pyridinyl]methylidene]hydroxylamine
SMILESO/N=C/c1cccc(C#CCCN2CCN(Cc3ccccc3)CC2)n1
InChIInChI=1S/C21H24N4O/c26-22-17-21-11-6-10-20(23-21)9-4-5-12-24-13-15-25(16-14-24)18-19-7-2-1-3-8-19/h1-3,6-8,10-11,17,26H,5,12-16,18H2/b22-17+
InChIKeyBDBCKGXTAYJYKW-OQKWZONESA-N
XLogP2.45
TPSA51.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-4-but-3-ynylpiperazine;1-benzylpiperazine;(NE)-N-[[6-[4-(4-benzylpiperazin-1-yl)butyl]-2-pyridinyl]methylidene]hydroxylamine;(NE)-N-[[6-[4-(4-benzylpiperazin-1-yl)but-1-ynyl]-2-pyridinyl]methylidene]hydroxylamine;but-3-yn-1-ol;but-3-ynyl 4-methylbenzenesulfonate
CID 172985569
1,4,7,10-tetrabenzyl-1,4,7,10-tetrazacyclododecane
CID 160853215
3-(4-benzyl-1,4-diazepan-1-yl)propanenitrile
CID 131217924
2,4,6-tris(4-benzylpiperazin-1-yl)-1,3,5-triazine
CID 3393793
2-(4-benzylpiperazin-1-yl)ethyl-methylidyneazanium
CID 23912288
4-benzyl-1-[[4-(4-piperidin-1-ylbut-1-ynyl)phenyl]methyl]piperidine
CID 10172984
1-benzyl-4-[[4-(4-piperidin-1-ylbut-1-ynyl)phenyl]methyl]piperidine
CID 151945971
2-[4-[6-(4-benzylpiperazin-1-yl)pyridazin-3-yl]piperazin-1-yl]ethanol
CID 171701163
5-(4-benzylpiperazin-1-yl)-N'-hydroxypentanimidamide
CID 76905955
dichlorocopper;1,4,7-tribenzyl-1,4,7-triazonane
CID 11307142
4-[[4-(4-piperidin-1-ylbut-1-ynyl)phenyl]methyl]piperazine-1-carboxylic acid
CID 22493469
1-benzyl-4-methylpiperazine;formic acid
CID 54605116

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[[6-[4-(4-benzylpiperazin-1-yl)but-1-ynyl]-2-pyridinyl]methylidene]hydroxylamine?
The IUPAC name of (NE)-N-[[6-[4-(4-benzylpiperazin-1-yl)but-1-ynyl]-2-pyridinyl]methylidene]hydroxylamine (CID 154680189) is (NE)-N-[[6-[4-(4-benzylpiperazin-1-yl)but-1-ynyl]-2-pyridinyl]methylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[[6-[4-(4-benzylpiperazin-1-yl)but-1-ynyl]-2-pyridinyl]methylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[[6-[4-(4-benzylpiperazin-1-yl)but-1-ynyl]-2-pyridinyl]methylidene]hydroxylamine is O/N=C/c1cccc(C#CCCN2CCN(Cc3ccccc3)CC2)n1.
What is the InChIKey of (NE)-N-[[6-[4-(4-benzylpiperazin-1-yl)but-1-ynyl]-2-pyridinyl]methylidene]hydroxylamine?
The InChIKey is BDBCKGXTAYJYKW-OQKWZONESA-N. The full InChI is InChI=1S/C21H24N4O/c26-22-17-21-11-6-10-20(23-21)9-4-5-12-24-13-15-25(16-14-24)18-19-7-2-1-3-8-19/h1-3,6-8,10-11,17,26H,5,12-16,18H2/b22-17+.
What are the key properties of (NE)-N-[[6-[4-(4-benzylpiperazin-1-yl)but-1-ynyl]-2-pyridinyl]methylidene]hydroxylamine?
(NE)-N-[[6-[4-(4-benzylpiperazin-1-yl)but-1-ynyl]-2-pyridinyl]methylidene]hydroxylamine has a molecular weight of 348.45 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[[6-[4-(4-benzylpiperazin-1-yl)but-1-ynyl]-2-pyridinyl]methylidene]hydroxylamine is sourced from PubChem (CID 154680189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).