1-[4-(2-hydroxyethyl)piperazin-1-yl]oct-3-yn-2-one

C14H24N2O2 — CID 153325980

IUPAC1-[4-(2-hydroxyethyl)piperazin-1-yl]oct-3-yn-2-one
SMILESCCCCC#CC(=O)CN1CCN(CCO)CC1
InChIInChI=1S/C14H24N2O2/c1-2-3-4-5-6-14(18)13-16-9-7-15(8-10-16)11-12-17/h17H,2-4,7-13H2,1H3
InChIKeyARLFDXMOCXNCRP-UHFFFAOYSA-N
MW252.36 g/mol
LogP0.36
Rot. Bonds6

About 1-[4-(2-hydroxyethyl)piperazin-1-yl]oct-3-yn-2-one

1-[4-(2-hydroxyethyl)piperazin-1-yl]oct-3-yn-2-one (PubChem CID 153325980) has the molecular formula C14H24N2O2 and a molecular weight of 252.36 g/mol. Its IUPAC name is 1-[4-(2-hydroxyethyl)piperazin-1-yl]oct-3-yn-2-one.

Molecular Properties

Compound Name1-[4-(2-hydroxyethyl)piperazin-1-yl]oct-3-yn-2-one
PubChem CID153325980
Molecular FormulaC14H24N2O2
Molecular Weight252.36 g/mol
Exact Mass252.18
IUPAC Name1-[4-(2-hydroxyethyl)piperazin-1-yl]oct-3-yn-2-one
SMILESCCCCC#CC(=O)CN1CCN(CCO)CC1
InChIInChI=1S/C14H24N2O2/c1-2-3-4-5-6-14(18)13-16-9-7-15(8-10-16)11-12-17/h17H,2-4,7-13H2,1H3
InChIKeyARLFDXMOCXNCRP-UHFFFAOYSA-N
XLogP0.36
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-[4-(3-hydroxypropyl)piperazin-1-yl]oct-3-yn-2-one
CID 153325967
1-[4-(2-hydroxyethyl)piperazin-1-yl]octadec-9-en-2-one
CID 153325955
N-heptyl-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide
CID 22272726
2-(4-octyl-1,4-diazepan-1-yl)ethanol
CID 63309782
1-[4-(2-hydroxyethyl)piperazin-1-yl]decan-1-one
CID 43417107
2-[7-(2-amino-2-oxoethyl)-4,10-bis(2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetamide
CID 101001022
2-[4-(2-hydroxyethyl)piperazin-1-yl]-1-(4-propylphenyl)ethanone
CID 62024063
1-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone
CID 4739629
(2S)-2-amino-1-[4-(2-hydroxyethyl)piperazin-1-yl]hexan-1-one
CID 93339973
2-[4-[2-[4,7-bis(2-hydroxyethyl)-1,4,7-triazonan-1-yl]ethyl]-7-(2-hydroxyethyl)-1,4,7-triazonan-1-yl]ethanol
CID 18512424
pentadec-8-yn-7-one
CID 10846701
2-(4-butyl-1,4-diazepan-1-yl)acetic acid
CID 62825221

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-hydroxyethyl)piperazin-1-yl]oct-3-yn-2-one?
The IUPAC name of 1-[4-(2-hydroxyethyl)piperazin-1-yl]oct-3-yn-2-one (CID 153325980) is 1-[4-(2-hydroxyethyl)piperazin-1-yl]oct-3-yn-2-one.
What is the SMILES notation for 1-[4-(2-hydroxyethyl)piperazin-1-yl]oct-3-yn-2-one?
The canonical SMILES for 1-[4-(2-hydroxyethyl)piperazin-1-yl]oct-3-yn-2-one is CCCCC#CC(=O)CN1CCN(CCO)CC1.
What is the InChIKey of 1-[4-(2-hydroxyethyl)piperazin-1-yl]oct-3-yn-2-one?
The InChIKey is ARLFDXMOCXNCRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O2/c1-2-3-4-5-6-14(18)13-16-9-7-15(8-10-16)11-12-17/h17H,2-4,7-13H2,1H3.
What are the key properties of 1-[4-(2-hydroxyethyl)piperazin-1-yl]oct-3-yn-2-one?
1-[4-(2-hydroxyethyl)piperazin-1-yl]oct-3-yn-2-one has a molecular weight of 252.36 g/mol, XLogP of 0.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-hydroxyethyl)piperazin-1-yl]oct-3-yn-2-one is sourced from PubChem (CID 153325980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).