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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Related Compounds

ethane;6-methoxy-1-(4-pent-2-ynylpiperazin-1-yl)hexan-1-one
CID 170584496
1-(4-pent-2-ynylpiperazin-1-yl)propan-1-one
CID 170583821
1-(4-octadecanoylpiperazin-1-yl)octadecan-1-one
CID 550164
1-(4-ethylpiperazin-1-yl)tetradecan-1-one
CID 10358918
ethane;1-(4-ethylpiperazin-1-yl)heptan-1-one
CID 145404569
13-(4-phenylpiperazin-1-yl)tridec-11-yn-2-one
CID 11552128
1-pyrrolidin-1-yloctadec-11-yn-1-one
CID 574709
2-(4-heptanoylpiperazin-1-yl)acetic acid
CID 43521357
1-[4-(2-hydroxyethyl)piperazin-1-yl]decan-1-one
CID 43417107
1-[4,7,10,13,16-penta(pentanoyl)-1,4,7,10,13,16-hexazacyclooctadec-1-yl]pentan-1-one
CID 603333
1-(4-propanoylpiperazin-1-yl)tetradecan-1-one
CID 10338117
1-(4-decanoyl-1,4-diazepan-1-yl)decan-1-one
CID 4155089

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).