2-amino-1-piperazin-1-ylhex-5-yn-1-one

C10H17N3O — CID 82505467

IUPAC2-amino-1-piperazin-1-ylhex-5-yn-1-one
SMILESC#CCCC(N)C(=O)N1CCNCC1
InChIInChI=1S/C10H17N3O/c1-2-3-4-9(11)10(14)13-7-5-12-6-8-13/h1,9,12H,3-8,11H2
InChIKeyKTDGMNPJXZEQHV-UHFFFAOYSA-N
MW195.27 g/mol
LogP-0.84
Rot. Bonds3

About 2-amino-1-piperazin-1-ylhex-5-yn-1-one

2-amino-1-piperazin-1-ylhex-5-yn-1-one (PubChem CID 82505467) has the molecular formula C10H17N3O and a molecular weight of 195.27 g/mol. Its IUPAC name is 2-amino-1-piperazin-1-ylhex-5-yn-1-one.

Molecular Properties

Compound Name2-amino-1-piperazin-1-ylhex-5-yn-1-one
PubChem CID82505467
Molecular FormulaC10H17N3O
Molecular Weight195.27 g/mol
Exact Mass195.14
IUPAC Name2-amino-1-piperazin-1-ylhex-5-yn-1-one
SMILESC#CCCC(N)C(=O)N1CCNCC1
InChIInChI=1S/C10H17N3O/c1-2-3-4-9(11)10(14)13-7-5-12-6-8-13/h1,9,12H,3-8,11H2
InChIKeyKTDGMNPJXZEQHV-UHFFFAOYSA-N
XLogP-0.84
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.27
LogP ≤ 5-0.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-1-piperazin-1-ylpentan-1-one
CID 93255588
2-amino-1,3-di(piperazin-1-yl)propan-1-one
CID 82511538
(2S)-2-amino-1-(1,4-diazepan-1-yl)hexan-1-one
CID 93315595
zinc;(2S)-2-amino-1-(1,4,7,10-tetrazacyclododec-1-yl)dodecan-1-one;hydrate
CID 139261928
4-amino-5-oxo-5-(4-prop-2-ynylpiperazin-1-yl)pentanoic acid
CID 64889510
2,4-diamino-1-piperidin-1-ylbutan-1-one
CID 24906298
6-amino-2-methyl-1-piperazin-1-ylheptan-1-one
CID 65292866
N-(3-hydroxy-1-oxo-1-piperazin-1-ylpropan-2-yl)prop-2-ynamide
CID 82509744
2-amino-4-oxo-4-piperazin-1-ylbutanoic acid
CID 70945873
2-methyl-1,3-di(piperazin-1-yl)propan-1-one
CID 82511421
2-amino-1-(azocan-1-yl)pentan-1-one;hydrochloride
CID 119264220
(2R)-2-amino-1-(1,4-diazepan-1-yl)-3-phenylpropan-1-one
CID 78985520

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-piperazin-1-ylhex-5-yn-1-one?
The IUPAC name of 2-amino-1-piperazin-1-ylhex-5-yn-1-one (CID 82505467) is 2-amino-1-piperazin-1-ylhex-5-yn-1-one.
What is the SMILES notation for 2-amino-1-piperazin-1-ylhex-5-yn-1-one?
The canonical SMILES for 2-amino-1-piperazin-1-ylhex-5-yn-1-one is C#CCCC(N)C(=O)N1CCNCC1.
What is the InChIKey of 2-amino-1-piperazin-1-ylhex-5-yn-1-one?
The InChIKey is KTDGMNPJXZEQHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O/c1-2-3-4-9(11)10(14)13-7-5-12-6-8-13/h1,9,12H,3-8,11H2.
What are the key properties of 2-amino-1-piperazin-1-ylhex-5-yn-1-one?
2-amino-1-piperazin-1-ylhex-5-yn-1-one has a molecular weight of 195.27 g/mol, XLogP of -0.84, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-piperazin-1-ylhex-5-yn-1-one is sourced from PubChem (CID 82505467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).