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

C15H26N2O2 — CID 153325967

IUPAC1-[4-(3-hydroxypropyl)piperazin-1-yl]oct-3-yn-2-one
SMILESCCCCC#CC(=O)CN1CCN(CCCO)CC1
InChIInChI=1S/C15H26N2O2/c1-2-3-4-5-7-15(19)14-17-11-9-16(10-12-17)8-6-13-18/h18H,2-4,6,8-14H2,1H3
InChIKeyIAHDTDUAHOWHTM-UHFFFAOYSA-N
MW266.38 g/mol
LogP0.75
Rot. Bonds7

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

1-[4-(3-hydroxypropyl)piperazin-1-yl]oct-3-yn-2-one (PubChem CID 153325967) has the molecular formula C15H26N2O2 and a molecular weight of 266.38 g/mol. Its IUPAC name is 1-[4-(3-hydroxypropyl)piperazin-1-yl]oct-3-yn-2-one.

Molecular Properties

Compound Name1-[4-(3-hydroxypropyl)piperazin-1-yl]oct-3-yn-2-one
PubChem CID153325967
Molecular FormulaC15H26N2O2
Molecular Weight266.38 g/mol
Exact Mass266.20
IUPAC Name1-[4-(3-hydroxypropyl)piperazin-1-yl]oct-3-yn-2-one
SMILESCCCCC#CC(=O)CN1CCN(CCCO)CC1
InChIInChI=1S/C15H26N2O2/c1-2-3-4-5-7-15(19)14-17-11-9-16(10-12-17)8-6-13-18/h18H,2-4,6,8-14H2,1H3
InChIKeyIAHDTDUAHOWHTM-UHFFFAOYSA-N
XLogP0.75
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 50.75
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-(2-hydroxyethyl)piperazin-1-yl]oct-3-yn-2-one
CID 153325980
N-heptyl-2-[4-(3-hydroxypropyl)piperazin-1-yl]acetamide
CID 22272678
non-4-yn-3-one
CID 10887980
undec-6-yn-5-one
CID 11240698
2-(4-butyl-1,4-diazepan-1-yl)acetic acid
CID 62825221
1-octylaziridine
CID 544653
1,4,7-tridodecyl-1,4,7-triazonane
CID 66887116
(4-nonylpiperazin-1-yl)methanol
CID 574800
2-(4-octyl-1,4-diazepan-1-yl)ethanol
CID 63309782
1-hydroxy-2,2-dimethyldec-5-yn-4-one
CID 102020461
ethyl 2-(4-butylpiperazin-1-yl)acetate;dihydrochloride
CID 134088083
1-[4-(2-hydroxyethyl)piperazin-1-yl]octadec-9-en-2-one
CID 153325955

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-hydroxypropyl)piperazin-1-yl]oct-3-yn-2-one?
The IUPAC name of 1-[4-(3-hydroxypropyl)piperazin-1-yl]oct-3-yn-2-one (CID 153325967) is 1-[4-(3-hydroxypropyl)piperazin-1-yl]oct-3-yn-2-one.
What is the SMILES notation for 1-[4-(3-hydroxypropyl)piperazin-1-yl]oct-3-yn-2-one?
The canonical SMILES for 1-[4-(3-hydroxypropyl)piperazin-1-yl]oct-3-yn-2-one is CCCCC#CC(=O)CN1CCN(CCCO)CC1.
What is the InChIKey of 1-[4-(3-hydroxypropyl)piperazin-1-yl]oct-3-yn-2-one?
The InChIKey is IAHDTDUAHOWHTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O2/c1-2-3-4-5-7-15(19)14-17-11-9-16(10-12-17)8-6-13-18/h18H,2-4,6,8-14H2,1H3.
What are the key properties of 1-[4-(3-hydroxypropyl)piperazin-1-yl]oct-3-yn-2-one?
1-[4-(3-hydroxypropyl)piperazin-1-yl]oct-3-yn-2-one has a molecular weight of 266.38 g/mol, XLogP of 0.75, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-hydroxypropyl)piperazin-1-yl]oct-3-yn-2-one is sourced from PubChem (CID 153325967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).