1-(4-pent-2-ynylpiperazin-1-yl)nonane-1,8-dione

C18H30N2O2 — CID 167521140

IUPAC1-(4-pent-2-ynylpiperazin-1-yl)nonane-1,8-dione
SMILESCCC#CCN1CCN(C(=O)CCCCCCC(C)=O)CC1
InChIInChI=1S/C18H30N2O2/c1-3-4-9-12-19-13-15-20(16-14-19)18(22)11-8-6-5-7-10-17(2)21/h3,5-8,10-16H2,1-2H3
InChIKeySQDVZFWCIXIFST-UHFFFAOYSA-N
MW306.45 g/mol
LogP2.47
Rot. Bonds8

About 1-(4-pent-2-ynylpiperazin-1-yl)nonane-1,8-dione

1-(4-pent-2-ynylpiperazin-1-yl)nonane-1,8-dione (PubChem CID 167521140) has the molecular formula C18H30N2O2 and a molecular weight of 306.45 g/mol. Its IUPAC name is 1-(4-pent-2-ynylpiperazin-1-yl)nonane-1,8-dione.

Molecular Properties

Compound Name1-(4-pent-2-ynylpiperazin-1-yl)nonane-1,8-dione
PubChem CID167521140
Molecular FormulaC18H30N2O2
Molecular Weight306.45 g/mol
Exact Mass306.23
IUPAC Name1-(4-pent-2-ynylpiperazin-1-yl)nonane-1,8-dione
SMILESCCC#CCN1CCN(C(=O)CCCCCCC(C)=O)CC1
InChIInChI=1S/C18H30N2O2/c1-3-4-9-12-19-13-15-20(16-14-19)18(22)11-8-6-5-7-10-17(2)21/h3,5-8,10-16H2,1-2H3
InChIKeySQDVZFWCIXIFST-UHFFFAOYSA-N
XLogP2.47
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 52.47
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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Frequently Asked Questions

What is the IUPAC name of 1-(4-pent-2-ynylpiperazin-1-yl)nonane-1,8-dione?
The IUPAC name of 1-(4-pent-2-ynylpiperazin-1-yl)nonane-1,8-dione (CID 167521140) is 1-(4-pent-2-ynylpiperazin-1-yl)nonane-1,8-dione.
What is the SMILES notation for 1-(4-pent-2-ynylpiperazin-1-yl)nonane-1,8-dione?
The canonical SMILES for 1-(4-pent-2-ynylpiperazin-1-yl)nonane-1,8-dione is CCC#CCN1CCN(C(=O)CCCCCCC(C)=O)CC1.
What is the InChIKey of 1-(4-pent-2-ynylpiperazin-1-yl)nonane-1,8-dione?
The InChIKey is SQDVZFWCIXIFST-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O2/c1-3-4-9-12-19-13-15-20(16-14-19)18(22)11-8-6-5-7-10-17(2)21/h3,5-8,10-16H2,1-2H3.
What are the key properties of 1-(4-pent-2-ynylpiperazin-1-yl)nonane-1,8-dione?
1-(4-pent-2-ynylpiperazin-1-yl)nonane-1,8-dione has a molecular weight of 306.45 g/mol, XLogP of 2.47, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-pent-2-ynylpiperazin-1-yl)nonane-1,8-dione is sourced from PubChem (CID 167521140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).