ethane;6-methoxy-1-(4-pent-2-ynylpiperazin-1-yl)hexan-1-one

C18H34N2O2 — CID 170584496

IUPACethane;6-methoxy-1-(4-pent-2-ynylpiperazin-1-yl)hexan-1-one
SMILESCC.CCC#CCN1CCN(C(=O)CCCCCOC)CC1
InChIInChI=1S/C16H28N2O2.C2H6/c1-3-4-7-10-17-11-13-18(14-12-17)16(19)9-6-5-8-15-20-2;1-2/h3,5-6,8-15H2,1-2H3;1-2H3
InChIKeyLAAFTXXXNTTWBA-UHFFFAOYSA-N
MW310.48 g/mol
LogP2.78
Rot. Bonds7

About ethane;6-methoxy-1-(4-pent-2-ynylpiperazin-1-yl)hexan-1-one

ethane;6-methoxy-1-(4-pent-2-ynylpiperazin-1-yl)hexan-1-one (PubChem CID 170584496) has the molecular formula C18H34N2O2 and a molecular weight of 310.48 g/mol. Its IUPAC name is ethane;6-methoxy-1-(4-pent-2-ynylpiperazin-1-yl)hexan-1-one.

Molecular Properties

Compound Nameethane;6-methoxy-1-(4-pent-2-ynylpiperazin-1-yl)hexan-1-one
PubChem CID170584496
Molecular FormulaC18H34N2O2
Molecular Weight310.48 g/mol
Exact Mass310.26
IUPAC Nameethane;6-methoxy-1-(4-pent-2-ynylpiperazin-1-yl)hexan-1-one
SMILESCC.CCC#CCN1CCN(C(=O)CCCCCOC)CC1
InChIInChI=1S/C16H28N2O2.C2H6/c1-3-4-7-10-17-11-13-18(14-12-17)16(19)9-6-5-8-15-20-2;1-2/h3,5-6,8-15H2,1-2H3;1-2H3
InChIKeyLAAFTXXXNTTWBA-UHFFFAOYSA-N
XLogP2.78
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.48
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-pent-2-ynylpiperazin-1-yl)nonane-1,8-dione
CID 167521140
1-(4-pent-2-ynylpiperazin-1-yl)propan-1-one
CID 170583821
1-(4-iodopiperazin-1-yl)-4-methoxybutan-1-one
CID 174268903
ethane;4-ethenoxy-1-[4-(4-methylpent-2-ynyl)piperazin-1-yl]butan-1-one
CID 167519685
ethane;1-(4-ethylpiperazin-1-yl)heptan-1-one
CID 145404569
4-[decyl-[5-[4-[5-[decyl(octyl)amino]pentanoyl]piperazin-1-yl]-5-oxopentyl]amino]butanal;formic acid;1-methoxypentane
CID 170754847
1-(4-octadecanoylpiperazin-1-yl)octadecan-1-one
CID 550164
1-(4-ethylpiperazin-1-yl)tetradecan-1-one
CID 10358918
6-ethoxy-1-[4-(2-methylpropyl)piperazin-1-yl]hexan-1-one
CID 166112079
8-[4-(3-methoxypropyl)piperazin-1-yl]octan-2-one
CID 171083706
1-[4-(3-aminopropyl)piperazin-1-yl]-3-methoxypropan-1-one
CID 62588731
1-[4-(2-methoxyethyl)piperazin-1-yl]propan-1-one
CID 59468982

Frequently Asked Questions

What is the IUPAC name of ethane;6-methoxy-1-(4-pent-2-ynylpiperazin-1-yl)hexan-1-one?
The IUPAC name of ethane;6-methoxy-1-(4-pent-2-ynylpiperazin-1-yl)hexan-1-one (CID 170584496) is ethane;6-methoxy-1-(4-pent-2-ynylpiperazin-1-yl)hexan-1-one.
What is the SMILES notation for ethane;6-methoxy-1-(4-pent-2-ynylpiperazin-1-yl)hexan-1-one?
The canonical SMILES for ethane;6-methoxy-1-(4-pent-2-ynylpiperazin-1-yl)hexan-1-one is CC.CCC#CCN1CCN(C(=O)CCCCCOC)CC1.
What is the InChIKey of ethane;6-methoxy-1-(4-pent-2-ynylpiperazin-1-yl)hexan-1-one?
The InChIKey is LAAFTXXXNTTWBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O2.C2H6/c1-3-4-7-10-17-11-13-18(14-12-17)16(19)9-6-5-8-15-20-2;1-2/h3,5-6,8-15H2,1-2H3;1-2H3.
What are the key properties of ethane;6-methoxy-1-(4-pent-2-ynylpiperazin-1-yl)hexan-1-one?
ethane;6-methoxy-1-(4-pent-2-ynylpiperazin-1-yl)hexan-1-one has a molecular weight of 310.48 g/mol, XLogP of 2.78, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;6-methoxy-1-(4-pent-2-ynylpiperazin-1-yl)hexan-1-one is sourced from PubChem (CID 170584496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).