ethane;4-ethenoxy-1-[4-(4-methylpent-2-ynyl)piperazin-1-yl]butan-1-one

C18H32N2O2 — CID 167519685

IUPACethane;4-ethenoxy-1-[4-(4-methylpent-2-ynyl)piperazin-1-yl]butan-1-one
SMILESC=COCCCC(=O)N1CCN(CC#CC(C)C)CC1.CC
InChIInChI=1S/C16H26N2O2.C2H6/c1-4-20-14-6-8-16(19)18-12-10-17(11-13-18)9-5-7-15(2)3;1-2/h4,15H,1,6,8-14H2,2-3H3;1-2H3
InChIKeyKSGDQWNXVLLWRT-UHFFFAOYSA-N
MW308.47 g/mol
LogP2.76
Rot. Bonds6

About ethane;4-ethenoxy-1-[4-(4-methylpent-2-ynyl)piperazin-1-yl]butan-1-one

ethane;4-ethenoxy-1-[4-(4-methylpent-2-ynyl)piperazin-1-yl]butan-1-one (PubChem CID 167519685) has the molecular formula C18H32N2O2 and a molecular weight of 308.47 g/mol. Its IUPAC name is ethane;4-ethenoxy-1-[4-(4-methylpent-2-ynyl)piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Nameethane;4-ethenoxy-1-[4-(4-methylpent-2-ynyl)piperazin-1-yl]butan-1-one
PubChem CID167519685
Molecular FormulaC18H32N2O2
Molecular Weight308.47 g/mol
Exact Mass308.25
IUPAC Nameethane;4-ethenoxy-1-[4-(4-methylpent-2-ynyl)piperazin-1-yl]butan-1-one
SMILESC=COCCCC(=O)N1CCN(CC#CC(C)C)CC1.CC
InChIInChI=1S/C16H26N2O2.C2H6/c1-4-20-14-6-8-16(19)18-12-10-17(11-13-18)9-5-7-15(2)3;1-2/h4,15H,1,6,8-14H2,2-3H3;1-2H3
InChIKeyKSGDQWNXVLLWRT-UHFFFAOYSA-N
XLogP2.76
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.47
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze ethane;4-ethenoxy-1-[4-(4-methylpent-2-ynyl)piperazin-1-yl]butan-1-one 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

ethane;6-methoxy-1-(4-pent-2-ynylpiperazin-1-yl)hexan-1-one
CID 170584496
1-(4-pent-2-ynylpiperazin-1-yl)nonane-1,8-dione
CID 167521140
4-prop-2-enoxy-1-pyrrolidin-1-ylbutan-1-one
CID 101499982
1-(4-iodopiperazin-1-yl)-4-methoxybutan-1-one
CID 174268903
1-(4-prop-2-enylpiperazin-1-yl)pentan-1-one
CID 6466246
ethane;4-ethoxy-1-(4-propan-2-ylpiperazin-1-yl)butan-1-one
CID 156820072
5-methyl-1-[4-(4-methylpentyl)piperazin-1-yl]hexan-1-one
CID 171725805
1-[4-(2-methylpropyl)piperazin-1-yl]pentan-1-one
CID 113072856
6-ethoxy-1-[4-(2-methylpropyl)piperazin-1-yl]hexan-1-one
CID 166112079
5,5-dimethyl-1-[4-(3-methylbut-1-ynyl)piperidin-1-yl]hexan-1-one
CID 167387201
1-(4-pent-2-ynylpiperazin-1-yl)propan-1-one
CID 170583821
4-ethenoxybutanoate
CID 23167560

Frequently Asked Questions

What is the IUPAC name of ethane;4-ethenoxy-1-[4-(4-methylpent-2-ynyl)piperazin-1-yl]butan-1-one?
The IUPAC name of ethane;4-ethenoxy-1-[4-(4-methylpent-2-ynyl)piperazin-1-yl]butan-1-one (CID 167519685) is ethane;4-ethenoxy-1-[4-(4-methylpent-2-ynyl)piperazin-1-yl]butan-1-one.
What is the SMILES notation for ethane;4-ethenoxy-1-[4-(4-methylpent-2-ynyl)piperazin-1-yl]butan-1-one?
The canonical SMILES for ethane;4-ethenoxy-1-[4-(4-methylpent-2-ynyl)piperazin-1-yl]butan-1-one is C=COCCCC(=O)N1CCN(CC#CC(C)C)CC1.CC.
What is the InChIKey of ethane;4-ethenoxy-1-[4-(4-methylpent-2-ynyl)piperazin-1-yl]butan-1-one?
The InChIKey is KSGDQWNXVLLWRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2.C2H6/c1-4-20-14-6-8-16(19)18-12-10-17(11-13-18)9-5-7-15(2)3;1-2/h4,15H,1,6,8-14H2,2-3H3;1-2H3.
What are the key properties of ethane;4-ethenoxy-1-[4-(4-methylpent-2-ynyl)piperazin-1-yl]butan-1-one?
ethane;4-ethenoxy-1-[4-(4-methylpent-2-ynyl)piperazin-1-yl]butan-1-one has a molecular weight of 308.47 g/mol, XLogP of 2.76, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-ethenoxy-1-[4-(4-methylpent-2-ynyl)piperazin-1-yl]butan-1-one is sourced from PubChem (CID 167519685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).