1-(7-piperidin-1-ylheptoxy)pent-3-yn-2-one

C17H29NO2 — CID 174081540

IUPAC1-(7-piperidin-1-ylheptoxy)pent-3-yn-2-one
SMILESCC#CC(=O)COCCCCCCCN1CCCCC1
InChIInChI=1S/C17H29NO2/c1-2-11-17(19)16-20-15-10-5-3-4-7-12-18-13-8-6-9-14-18/h3-10,12-16H2,1H3
InChIKeyVODPIJNFJPNJAR-UHFFFAOYSA-N
MW279.42 g/mol
LogP3.03
Rot. Bonds10

About 1-(7-piperidin-1-ylheptoxy)pent-3-yn-2-one

1-(7-piperidin-1-ylheptoxy)pent-3-yn-2-one (PubChem CID 174081540) has the molecular formula C17H29NO2 and a molecular weight of 279.42 g/mol. Its IUPAC name is 1-(7-piperidin-1-ylheptoxy)pent-3-yn-2-one.

Molecular Properties

Compound Name1-(7-piperidin-1-ylheptoxy)pent-3-yn-2-one
PubChem CID174081540
Molecular FormulaC17H29NO2
Molecular Weight279.42 g/mol
Exact Mass279.22
IUPAC Name1-(7-piperidin-1-ylheptoxy)pent-3-yn-2-one
SMILESCC#CC(=O)COCCCCCCCN1CCCCC1
InChIInChI=1S/C17H29NO2/c1-2-11-17(19)16-20-15-10-5-3-4-7-12-18-13-8-6-9-14-18/h3-10,12-16H2,1H3
InChIKeyVODPIJNFJPNJAR-UHFFFAOYSA-N
XLogP3.03
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.42
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[3-(2-piperidin-1-ylethoxy)propylamino]pent-3-yn-2-one
CID 174081604
1-[2-(3-piperidin-1-ylpropoxy)ethylamino]pent-3-yn-2-one
CID 174081600
2-[5-(2-piperidin-1-ylethoxy)pentoxy]acetamide
CID 142368425
ethane;1-(8-methoxyoctyl)piperidine
CID 142390794
ethane;1-(5-ethoxypentyl)piperidine;N-methylformamide
CID 142367464
ethane;1-[2-(4-methoxybutoxy)ethyl]piperidine
CID 142390245
ethane;N-methyl-5-[3-(2-piperidin-1-ylethoxy)propoxy]pentanamide
CID 142391107
7-(4-pyrrolidin-1-ylbutoxymethoxy)heptan-1-ol
CID 144641470
1-[2-(2-decoxyethoxy)ethyl]piperidine
CID 175686195
7-(2-piperidin-1-ylethoxy)hept-2-yn-4-ol
CID 174081416
2-[5-(4-methylpiperidin-1-yl)pentoxy]acetic acid
CID 163629544
1-(6-piperidin-1-ylhexyl)piperidine bromide
CID 53351438

Frequently Asked Questions

What is the IUPAC name of 1-(7-piperidin-1-ylheptoxy)pent-3-yn-2-one?
The IUPAC name of 1-(7-piperidin-1-ylheptoxy)pent-3-yn-2-one (CID 174081540) is 1-(7-piperidin-1-ylheptoxy)pent-3-yn-2-one.
What is the SMILES notation for 1-(7-piperidin-1-ylheptoxy)pent-3-yn-2-one?
The canonical SMILES for 1-(7-piperidin-1-ylheptoxy)pent-3-yn-2-one is CC#CC(=O)COCCCCCCCN1CCCCC1.
What is the InChIKey of 1-(7-piperidin-1-ylheptoxy)pent-3-yn-2-one?
The InChIKey is VODPIJNFJPNJAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO2/c1-2-11-17(19)16-20-15-10-5-3-4-7-12-18-13-8-6-9-14-18/h3-10,12-16H2,1H3.
What are the key properties of 1-(7-piperidin-1-ylheptoxy)pent-3-yn-2-one?
1-(7-piperidin-1-ylheptoxy)pent-3-yn-2-one has a molecular weight of 279.42 g/mol, XLogP of 3.03, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-piperidin-1-ylheptoxy)pent-3-yn-2-one is sourced from PubChem (CID 174081540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).