1-(4-methoxybut-2-ynyl)piperazine

C9H16N2O — CID 117269600

IUPAC1-(4-methoxybut-2-ynyl)piperazine
SMILESCOCC#CCN1CCNCC1
InChIInChI=1S/C9H16N2O/c1-12-9-3-2-6-11-7-4-10-5-8-11/h10H,4-9H2,1H3
InChIKeyLFFWNZXCNDGTLI-UHFFFAOYSA-N
MW168.24 g/mol
LogP-0.46
Rot. Bonds2

About 1-(4-methoxybut-2-ynyl)piperazine

1-(4-methoxybut-2-ynyl)piperazine (PubChem CID 117269600) has the molecular formula C9H16N2O and a molecular weight of 168.24 g/mol. Its IUPAC name is 1-(4-methoxybut-2-ynyl)piperazine.

Molecular Properties

Compound Name1-(4-methoxybut-2-ynyl)piperazine
PubChem CID117269600
Molecular FormulaC9H16N2O
Molecular Weight168.24 g/mol
Exact Mass168.13
IUPAC Name1-(4-methoxybut-2-ynyl)piperazine
SMILESCOCC#CCN1CCNCC1
InChIInChI=1S/C9H16N2O/c1-12-9-3-2-6-11-7-4-10-5-8-11/h10H,4-9H2,1H3
InChIKeyLFFWNZXCNDGTLI-UHFFFAOYSA-N
XLogP-0.46
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 5-0.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(4-methoxybut-2-ynyl)piperazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-methyl-4-(4-piperazin-1-ylbut-2-ynyl)piperazine
CID 117269597
1-(5,5-dimethylhex-2-ynyl)piperazine
CID 117269584
4-imidazolidin-1-ylbut-2-ynyl acetate
CID 68961381
methyl 4-piperazin-1-ylbut-2-ynoate
CID 115016129
1-(5-propoxypent-2-ynyl)piperazine
CID 156867220
1-(3-piperidin-3-ylprop-2-ynyl)piperazine
CID 117269532
ethane;1-(4-methoxybut-2-ynyl)-3-(methoxymethyl)azetidine
CID 156719696
1-(methoxymethyl)-1,4-diazepane
CID 174500454
1-[3-(2,3,5,6-tetramethylphenyl)prop-2-ynyl]piperazine
CID 60799948
1-[4-(1-propan-2-ylpyrrolidin-3-yl)but-2-ynyl]piperazine
CID 117269521
piperazin-1-ylmethanethiol
CID 45087512
ethane;1-[2-(2-methoxyethoxy)ethyl]piperazine
CID 142390482

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxybut-2-ynyl)piperazine?
The IUPAC name of 1-(4-methoxybut-2-ynyl)piperazine (CID 117269600) is 1-(4-methoxybut-2-ynyl)piperazine.
What is the SMILES notation for 1-(4-methoxybut-2-ynyl)piperazine?
The canonical SMILES for 1-(4-methoxybut-2-ynyl)piperazine is COCC#CCN1CCNCC1.
What is the InChIKey of 1-(4-methoxybut-2-ynyl)piperazine?
The InChIKey is LFFWNZXCNDGTLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O/c1-12-9-3-2-6-11-7-4-10-5-8-11/h10H,4-9H2,1H3.
What are the key properties of 1-(4-methoxybut-2-ynyl)piperazine?
1-(4-methoxybut-2-ynyl)piperazine has a molecular weight of 168.24 g/mol, XLogP of -0.46, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxybut-2-ynyl)piperazine is sourced from PubChem (CID 117269600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).